[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C21H36N6O12P2 — CID 10919227

About [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 10919227) has the molecular formula C21H36N6O12P2 and a molecular weight of 626.50 g/mol. Its IUPAC name is [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 10919227
• Molecular Formula: C21H36N6O12P2
• Molecular Weight: 626.50 g/mol
• Exact Mass: 626.19
• IUPAC Name: [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H36N6O12P2/c1-2-3-4-5-6-22-19-15-20(25-10-24-19)27(11-26-15)21-18(31)17(30)14(38-21)9-37-41(34,35)39-40(32,33)36-8-12-16(29)13(28)7-23-12/h10-14,16-18,21,23,28-31H,2-9H2,1H3,(H,32,33)(H,34,35)(H,22,24,25)/t12-,13+,14-,16-,17-,18-,21-/m1/s1
• InChIKey: TYAICSRXCOZKDA-JMZVBCRGSA-N
• XLogP: -0.62
• TPSA: 260.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.50
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 10919227) is [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is TYAICSRXCOZKDA-JMZVBCRGSA-N. The full InChI is InChI=1S/C21H36N6O12P2/c1-2-3-4-5-6-22-19-15-20(25-10-24-19)27(11-26-15)21-18(31)17(30)14(38-21)9-37-41(34,35)39-40(32,33)36-8-12-16(29)13(28)7-23-12/h10-14,16-18,21,23,28-31H,2-9H2,1H3,(H,32,33)(H,34,35)(H,22,24,25)/t12-,13+,14-,16-,17-,18-,21-/m1/s1.

What are the key properties of [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 626.50 g/mol, XLogP of -0.62, 15 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 10919227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).