[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C17H28N5O17P3 — CID 10508626

About [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 10508626) has the molecular formula C17H28N5O17P3 and a molecular weight of 667.35 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 10508626
• Molecular Formula: C17H28N5O17P3
• Molecular Weight: 667.35 g/mol
• Exact Mass: 667.07
• IUPAC Name: [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](C[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C17H28N5O17P3/c18-15-10-16(20-4-19-15)22(5-21-10)17-12(37-40(26,27)28)6(8(2-23)36-17)1-7-11(25)14(39-42(32,33)34)13(9(3-24)35-7)38-41(29,30)31/h4-9,11-14,17,23-25H,1-3H2,(H2,18,19,20)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)/t6-,7-,8-,9-,11+,12-,13-,14-,17-/m1/s1
• InChIKey: AHBGPGQCHBLGKD-SHRKUEKSSA-N
• XLogP: -3.14
• TPSA: 349.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.35
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	10
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 [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 10508626) is [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](C[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O.

What is the InChIKey of [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is AHBGPGQCHBLGKD-SHRKUEKSSA-N. The full InChI is InChI=1S/C17H28N5O17P3/c18-15-10-16(20-4-19-15)22(5-21-10)17-12(37-40(26,27)28)6(8(2-23)36-17)1-7-11(25)14(39-42(32,33)34)13(9(3-24)35-7)38-41(29,30)31/h4-9,11-14,17,23-25H,1-3H2,(H2,18,19,20)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)/t6-,7-,8-,9-,11+,12-,13-,14-,17-/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 667.35 g/mol, XLogP of -3.14, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 10508626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).