[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate

C18H29N5O14P2S — CID 167121138

About [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (PubChem CID 167121138) has the molecular formula C18H29N5O14P2S and a molecular weight of 633.47 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• PubChem CID: 167121138
• Molecular Formula: C18H29N5O14P2S
• Molecular Weight: 633.47 g/mol
• Exact Mass: 633.09
• IUPAC Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OCC([C@@H](O)CO)C(O)C(O)C2O)O1
• InChI: InChI=1S/C18H29N5O14P2S/c19-16-12-17(21-5-20-16)23(6-22-12)11-1-8(25)10(35-11)4-34-39(32,40)37-38(30,31)36-18-15(29)14(28)13(27)7(3-33-18)9(26)2-24/h5-11,13-15,18,24-29H,1-4H2,(H,30,31)(H,32,40)(H2,19,20,21)/t7?,8-,9-,10+,11+,13?,14?,15?,18?,39?/m0/s1
• InChIKey: WPOYLJYKLDVDED-LXFHCNMGSA-N
• XLogP: -3.17
• TPSA: 294.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.47
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (CID 167121138) is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OCC([C@@H](O)CO)C(O)C(O)C2O)O1.

What is the InChIKey of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The InChIKey is WPOYLJYKLDVDED-LXFHCNMGSA-N. The full InChI is InChI=1S/C18H29N5O14P2S/c19-16-12-17(21-5-20-16)23(6-22-12)11-1-8(25)10(35-11)4-34-39(32,40)37-38(30,31)36-18-15(29)14(28)13(27)7(3-33-18)9(26)2-24/h5-11,13-15,18,24-29H,1-4H2,(H,30,31)(H,32,40)(H2,19,20,21)/t7?,8-,9-,10+,11+,13?,14?,15?,18?,39?/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate has a molecular weight of 633.47 g/mol, XLogP of -3.17, 10 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate is sourced from PubChem (CID 167121138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).