2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C12H21FN3O14P3 — CID 138482647

About 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 138482647) has the molecular formula C12H21FN3O14P3 and a molecular weight of 543.23 g/mol. Its IUPAC name is 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 138482647
• Molecular Formula: C12H21FN3O14P3
• Molecular Weight: 543.23 g/mol
• Exact Mass: 543.02
• IUPAC Name: 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: CC(C)(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O[C@@H](n2ccc(N)nc2=O)C(O)(CF)[C@H]1O
• InChI: InChI=1S/C12H21FN3O14P3/c1-11(2,28-32(23,24)30-33(25,26)29-31(20,21)22)8-7(17)12(19,5-13)9(27-8)16-4-3-6(14)15-10(16)18/h3-4,7-9,17,19H,5H2,1-2H3,(H,23,24)(H,25,26)(H2,14,15,18)(H2,20,21,22)/t7-,8?,9+,12?/m0/s1
• InChIKey: XMTSBXOQQYDVHG-WWWOOCFRSA-N
• XLogP: -1.09
• TPSA: 270.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.23
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The IUPAC name of 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 138482647) is 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is CC(C)(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O[C@@H](n2ccc(N)nc2=O)C(O)(CF)[C@H]1O.

What is the InChIKey of 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The InChIKey is XMTSBXOQQYDVHG-WWWOOCFRSA-N. The full InChI is InChI=1S/C12H21FN3O14P3/c1-11(2,28-32(23,24)30-33(25,26)29-31(20,21)22)8-7(17)12(19,5-13)9(27-8)16-4-3-6(14)15-10(16)18/h3-4,7-9,17,19H,5H2,1-2H3,(H,23,24)(H,25,26)(H2,14,15,18)(H2,20,21,22)/t7-,8?,9+,12?/m0/s1.

What are the key properties of 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 543.23 g/mol, XLogP of -1.09, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 138482647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).