[(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C17H22N10O17P4 — CID 135431076

About [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 135431076) has the molecular formula C17H22N10O17P4 and a molecular weight of 762.31 g/mol. Its IUPAC name is [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 135431076
• Molecular Formula: C17H22N10O17P4
• Molecular Weight: 762.31 g/mol
• Exact Mass: 762.01
• IUPAC Name: [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: Nc1nc2ncc(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2c(=O)[nH]1
• InChI: InChI=1S/C17H22N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h1,4-5,7,10-11,16,28-29H,2-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H3,19,20,25,26,30)/t7-,10-,11-,16-/m1/s1
• InChIKey: KGQUYNXSNQRMDB-SUGPNEFASA-N
• XLogP: -1.68
• TPSA: 412.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.31
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 135431076) is [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is Nc1nc2ncc(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2c(=O)[nH]1.

What is the InChIKey of [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is KGQUYNXSNQRMDB-SUGPNEFASA-N. The full InChI is InChI=1S/C17H22N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h1,4-5,7,10-11,16,28-29H,2-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H3,19,20,25,26,30)/t7-,10-,11-,16-/m1/s1.

What are the key properties of [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

[(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 762.31 g/mol, XLogP of -1.68, 13 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 135431076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).