(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide

C25H27ClN8O4 — CID 170317190

About (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide (PubChem CID 170317190) has the molecular formula C25H27ClN8O4 and a molecular weight of 539.00 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide
• PubChem CID: 170317190
• Molecular Formula: C25H27ClN8O4
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.18
• IUPAC Name: (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide
• SMILES: Cc1ccnc(CNc2nc(-c3cncc(Cl)c3)nc3c2ncn3[C@@H]2O[C@H](C(=O)NC(C)C)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C25H27ClN8O4/c1-12(2)31-24(37)20-18(35)19(36)25(38-20)34-11-30-17-22(29-10-16-6-13(3)4-5-28-16)32-21(33-23(17)34)14-7-15(26)9-27-8-14/h4-9,11-12,18-20,25,35-36H,10H2,1-3H3,(H,31,37)(H,29,32,33)/t18-,19+,20-,25+/m0/s1
• InChIKey: ZQZSRBBRXKNVQU-PBQROFAYSA-N
• XLogP: 2.00
• TPSA: 160.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide (CID 170317190) is (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide is Cc1ccnc(CNc2nc(-c3cncc(Cl)c3)nc3c2ncn3[C@@H]2O[C@H](C(=O)NC(C)C)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide?

The InChIKey is ZQZSRBBRXKNVQU-PBQROFAYSA-N. The full InChI is InChI=1S/C25H27ClN8O4/c1-12(2)31-24(37)20-18(35)19(36)25(38-20)34-11-30-17-22(29-10-16-6-13(3)4-5-28-16)32-21(33-23(17)34)14-7-15(26)9-27-8-14/h4-9,11-12,18-20,25,35-36H,10H2,1-3H3,(H,31,37)(H,29,32,33)/t18-,19+,20-,25+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide has a molecular weight of 539.00 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide is sourced from PubChem (CID 170317190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).