[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate

C18H29N5O14P2 — CID 10651235

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 10651235) has the molecular formula C18H29N5O14P2 and a molecular weight of 601.40 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 10651235
• Molecular Formula: C18H29N5O14P2
• Molecular Weight: 601.40 g/mol
• Exact Mass: 601.12
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CC(C)O[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H29N5O14P2/c1-7(2)34-18-14(27)12(25)9(36-18)4-33-39(30,31)37-38(28,29)32-3-8-11(24)13(26)17(35-8)23-6-22-10-15(19)20-5-21-16(10)23/h5-9,11-14,17-18,24-27H,3-4H2,1-2H3,(H,28,29)(H,30,31)(H2,19,20,21)/t8-,9-,11-,12-,13-,14-,17-,18-/m1/s1
• InChIKey: MNZKZQWAIGTMPZ-ZZJFPLALSA-N
• XLogP: -1.85
• TPSA: 280.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.40
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate (CID 10651235) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate is CC(C)O[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is MNZKZQWAIGTMPZ-ZZJFPLALSA-N. The full InChI is InChI=1S/C18H29N5O14P2/c1-7(2)34-18-14(27)12(25)9(36-18)4-33-39(30,31)37-38(28,29)32-3-8-11(24)13(26)17(35-8)23-6-22-10-15(19)20-5-21-16(10)23/h5-9,11-14,17-18,24-27H,3-4H2,1-2H3,(H,28,29)(H,30,31)(H2,19,20,21)/t8-,9-,11-,12-,13-,14-,17-,18-/m1/s1.

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

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 601.40 g/mol, XLogP of -1.85, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 10651235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).