AIDS166436 - PubChem Public Chemical Database


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AIDS166436 - Compound Summary (CID 504032)

Table of Contents

Compound Information

Substance Information

PubChem Compound Data

Properties Computed from Structure:

Molecular Weight	298.36616 [g/mol]
Molecular Formula	C₁₄H₁₄N₆S
XLogP3-AA	1.6
H-Bond Donor	2
H-Bond Acceptor	6
Rotatable Bond Count	4
Tautomer Count	21
Exact Mass	298.100065
MonoIsotopic Mass	298.100065
Topological Polar Surface Area	104
Heavy Atom Count	21
Formal Charge	0
Complexity	325
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

PubChem Compound Data

Descriptors Computed from Structure:

IUPAC Name: 6-(2-phenylsulfanylethyl)pteridine-2,4-diamine
Canonical SMILES: C1=CC=C(C=C1)SCCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI: InChI=1S/C14H14N6S/c15-12-11-13(20-14(16)19-12)17-8-9(18-11)6-7-21-10-4-
2-1-3-5-10/h1-5,8H,6-7H2,(H4,15,16,17,19,20)

InChIKey: OVPXUMDQGFGLQK-UHFFFAOYSA-N

PubChem Compound Data

Compound Information:

CID 504032

Create Date: 2005-08-02

Similar Compounds: 14 Links

Similar Conformers: 17 Links View Conformers

PubChem Substance Data

Substance Information:

Substances: 4 Links

Category: [for same structure substances]

Biological Properties: 3 Links
DiscoveryGate ( 1 )

SID 56207937 - External ID: 504032

NextBio ( 1 )

SID 53202939 - External ID: 504032

NIAID ( 1 )

SID 804088 - External ID: 166436

Substance Vendors: 1 Link
ChemSpider ( 1 )

SID 38689495 - External ID: 440095


	2D		3D

Compound ID	504032
Molecular Weight	298.36616 [g/mol]
Molecular Formula	C₁₄H₁₄N₆S
XLogP3-AA	1.6
H-Bond Donor	2
H-Bond Acceptor	6

Links

Chemical Structure Search


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