(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide

C22H37N7O11P2 — CID 59441550

About (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 59441550) has the molecular formula C22H37N7O11P2 and a molecular weight of 637.52 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 59441550
• Molecular Formula: C22H37N7O11P2
• Molecular Weight: 637.52 g/mol
• Exact Mass: 637.20
• IUPAC Name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCOP(=O)(OCC)C(NC(=O)CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)P(=O)(OCC)OCC
• InChI: InChI=1S/C22H37N7O11P2/c1-5-36-41(34,37-6-2)22(42(35,38-7-3)39-8-4)28-13(30)9-10-24-20(33)17-15(31)16(32)21(40-17)29-12-27-14-18(23)25-11-26-19(14)29/h11-12,15-17,21-22,31-32H,5-10H2,1-4H3,(H,24,33)(H,28,30)(H2,23,25,26)/t15-,16+,17-,21+/m0/s1
• InChIKey: NDNRHJYBLMNMPY-GRXQJBFDSA-N
• XLogP: 0.47
• TPSA: 248.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.52
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide (CID 59441550) is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide is CCOP(=O)(OCC)C(NC(=O)CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)P(=O)(OCC)OCC.

What is the InChIKey of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is NDNRHJYBLMNMPY-GRXQJBFDSA-N. The full InChI is InChI=1S/C22H37N7O11P2/c1-5-36-41(34,37-6-2)22(42(35,38-7-3)39-8-4)28-13(30)9-10-24-20(33)17-15(31)16(32)21(40-17)29-12-27-14-18(23)25-11-26-19(14)29/h11-12,15-17,21-22,31-32H,5-10H2,1-4H3,(H,24,33)(H,28,30)(H2,23,25,26)/t15-,16+,17-,21+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 637.52 g/mol, XLogP of 0.47, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 59441550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).