(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol

C16H19ClN8O3S — CID 71521835

IUPAC(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@H]1O[C@@H](CSCCNc2nccc(Cl)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19ClN8O3S/c17-9-1-2-19-16(24-9)20-3-4-29-5-8-11(26)12(27)15(28-8)25-7-23-10-13(18)21-6-22-14(10)25/h1-2,6-8,11-12,15,26-27H,3-5H2,(H2,18,21,22)(H,19,20,24)/t8-,11-,12-,15-/m0/s1
InChIKeyZWBSJRQJKXXDKA-REXDEQPNSA-N
MW438.90 g/mol
LogP0.32
Rot. Bonds7

About (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol (PubChem CID 71521835) has the molecular formula C16H19ClN8O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol
PubChem CID71521835
Molecular FormulaC16H19ClN8O3S
Molecular Weight438.90 g/mol
Exact Mass438.10
IUPAC Name(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@H]1O[C@@H](CSCCNc2nccc(Cl)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19ClN8O3S/c17-9-1-2-19-16(24-9)20-3-4-29-5-8-11(26)12(27)15(28-8)25-7-23-10-13(18)21-6-22-14(10)25/h1-2,6-8,11-12,15,26-27H,3-5H2,(H2,18,21,22)(H,19,20,24)/t8-,11-,12-,15-/m0/s1
InChIKeyZWBSJRQJKXXDKA-REXDEQPNSA-N
XLogP0.32
TPSA157.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol (CID 71521835) is (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCCNc2nccc(Cl)n2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol?
The InChIKey is ZWBSJRQJKXXDKA-REXDEQPNSA-N. The full InChI is InChI=1S/C16H19ClN8O3S/c17-9-1-2-19-16(24-9)20-3-4-29-5-8-11(26)12(27)15(28-8)25-7-23-10-13(18)21-6-22-14(10)25/h1-2,6-8,11-12,15,26-27H,3-5H2,(H2,18,21,22)(H,19,20,24)/t8-,11-,12-,15-/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol?
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol has a molecular weight of 438.90 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 71521835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).