[4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate

C17H25N6O8P — CID 101467468

About [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate

[4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate (PubChem CID 101467468) has the molecular formula C17H25N6O8P and a molecular weight of 472.40 g/mol. Its IUPAC name is [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate
• PubChem CID: 101467468
• Molecular Formula: C17H25N6O8P
• Molecular Weight: 472.40 g/mol
• Exact Mass: 472.15
• IUPAC Name: [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate
• SMILES: O=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)NC1CCC(OP(=O)(O)O)CC1
• InChI: InChI=1S/C17H25N6O8P/c24-6-12-11(25)5-13(30-12)23-8-20-14-15(18-7-19-16(14)23)22-17(26)21-9-1-3-10(4-2-9)31-32(27,28)29/h7-13,24-25H,1-6H2,(H2,27,28,29)(H2,18,19,21,22,26)/t9?,10?,11-,12+,13+/m0/s1
• InChIKey: ARHKJYKVEHEKQA-FQLQODGNSA-N
• XLogP: 0.01
• TPSA: 201.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.40
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate?

The IUPAC name of [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate (CID 101467468) is [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate.

What is the SMILES notation for [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate?

The canonical SMILES for [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate is O=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)NC1CCC(OP(=O)(O)O)CC1.

What is the InChIKey of [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate?

The InChIKey is ARHKJYKVEHEKQA-FQLQODGNSA-N. The full InChI is InChI=1S/C17H25N6O8P/c24-6-12-11(25)5-13(30-12)23-8-20-14-15(18-7-19-16(14)23)22-17(26)21-9-1-3-10(4-2-9)31-32(27,28)29/h7-13,24-25H,1-6H2,(H2,27,28,29)(H2,18,19,21,22,26)/t9?,10?,11-,12+,13+/m0/s1.

What are the key properties of [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate?

[4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate has a molecular weight of 472.40 g/mol, XLogP of 0.01, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 101467468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).