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

C16H26N5O18P3 — CID 10009653

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

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 10009653) has the molecular formula C16H26N5O18P3 and a molecular weight of 669.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 10009653
• Molecular Formula: C16H26N5O18P3
• Molecular Weight: 669.32 g/mol
• Exact Mass: 669.05
• IUPAC Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2OP(=O)(O)O)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)10(6(2-23)34-15)36-16-11(38-41(28,29)30)8(24)9(5(1-22)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8+,9-,10-,11-,12-,15-,16-/m1/s1
• InChIKey: LMPLLIWGFYLERU-RDXVYHHVSA-N
• XLogP: -3.80
• TPSA: 358.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.32
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	10
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,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 10009653) is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

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

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

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

The InChIKey is LMPLLIWGFYLERU-RDXVYHHVSA-N. The full InChI is InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)10(6(2-23)34-15)36-16-11(38-41(28,29)30)8(24)9(5(1-22)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8+,9-,10-,11-,12-,15-,16-/m1/s1.

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

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 669.32 g/mol, XLogP of -3.80, 11 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 10009653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).