[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate

C20H28N9O10P — CID 137131492

About [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate (PubChem CID 137131492) has the molecular formula C20H28N9O10P and a molecular weight of 585.47 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate
• PubChem CID: 137131492
• Molecular Formula: C20H28N9O10P
• Molecular Weight: 585.47 g/mol
• Exact Mass: 585.17
• IUPAC Name: [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate
• SMILES: C[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](C)C2O)[C@@H](CO)O[C@H]1n1cnc(N)nc1=O
• InChI: InChI=1S/C20H28N9O10P/c1-7-12(31)10(38-16(7)28-5-23-11-14(28)25-19(22)26-15(11)32)4-36-40(34,35)39-13-8(2)17(37-9(13)3-30)29-6-24-18(21)27-20(29)33/h5-10,12-13,16-17,30-31H,3-4H2,1-2H3,(H,34,35)(H2,21,27,33)(H3,22,25,26,32)/t7-,8-,9+,10+,12?,13?,16+,17+/m0/s1
• InChIKey: XAAARCLNHJHUKG-KZOKTLFWSA-N
• XLogP: -2.14
• TPSA: 278.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.47
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	6
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,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate (CID 137131492) is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate is C[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](C)C2O)[C@@H](CO)O[C@H]1n1cnc(N)nc1=O.

What is the InChIKey of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate?

The InChIKey is XAAARCLNHJHUKG-KZOKTLFWSA-N. The full InChI is InChI=1S/C20H28N9O10P/c1-7-12(31)10(38-16(7)28-5-23-11-14(28)25-19(22)26-15(11)32)4-36-40(34,35)39-13-8(2)17(37-9(13)3-30)29-6-24-18(21)27-20(29)33/h5-10,12-13,16-17,30-31H,3-4H2,1-2H3,(H,34,35)(H2,21,27,33)(H3,22,25,26,32)/t7-,8-,9+,10+,12?,13?,16+,17+/m0/s1.

What are the key properties of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate?

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate has a molecular weight of 585.47 g/mol, XLogP of -2.14, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 137131492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).