[[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H17N6O15P3 — CID 136749070

About [[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 136749070) has the molecular formula C11H17N6O15P3 and a molecular weight of 566.21 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 136749070
• Molecular Formula: C11H17N6O15P3
• Molecular Weight: 566.21 g/mol
• Exact Mass: 566.00
• IUPAC Name: [[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C11H17N6O15P3/c12-10(21)16-11-14-7-4(8(20)15-11)13-2-17(7)9-6(19)5(18)3(30-9)1-29-34(25,26)32-35(27,28)31-33(22,23)24/h2-3,5-6,9,18-19H,1H2,(H,25,26)(H,27,28)(H2,22,23,24)(H4,12,14,15,16,20,21)/t3-,5-,6-,9-/m1/s1
• InChIKey: APOWJUKVEYIEAU-UUOKFMHZSA-N
• XLogP: -2.43
• TPSA: 328.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.21
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 136749070) is [[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is APOWJUKVEYIEAU-UUOKFMHZSA-N. The full InChI is InChI=1S/C11H17N6O15P3/c12-10(21)16-11-14-7-4(8(20)15-11)13-2-17(7)9-6(19)5(18)3(30-9)1-29-34(25,26)32-35(27,28)31-33(22,23)24/h2-3,5-6,9,18-19H,1H2,(H,25,26)(H,27,28)(H2,22,23,24)(H4,12,14,15,16,20,21)/t3-,5-,6-,9-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 566.21 g/mol, XLogP of -2.43, 9 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 136749070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).