acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate

C20H34N5O15PS — CID 143061267

About acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate

acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate (PubChem CID 143061267) has the molecular formula C20H34N5O15PS and a molecular weight of 647.55 g/mol. Its IUPAC name is acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate
• PubChem CID: 143061267
• Molecular Formula: C20H34N5O15PS
• Molecular Weight: 647.55 g/mol
• Exact Mass: 647.15
• IUPAC Name: acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate
• SMILES: CC(=O)O.CC1(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)C(O)C2N=O)CC(O)C(NS)C(C(O)C(O)CO)O1
• InChI: InChI=1S/C18H30N5O13PS.C2H4O2/c1-18(4-7(25)11(22-38)15(35-18)13(27)8(26)5-24)36-37(31,32)33-6-9-12(21-30)14(28)16(34-9)23-3-2-10(19)20-17(23)29;1-2(3)4/h2-3,7-9,11-16,22,24-28,38H,4-6H2,1H3,(H,31,32)(H2,19,20,29);1H3,(H,3,4)
• InChIKey: GEIAHFXPAHEHKM-UHFFFAOYSA-N
• XLogP: -3.17
• TPSA: 315.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.55
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate?

The IUPAC name of acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate (CID 143061267) is acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate.

What is the SMILES notation for acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate?

The canonical SMILES for acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate is CC(=O)O.CC1(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)C(O)C2N=O)CC(O)C(NS)C(C(O)C(O)CO)O1.

What is the InChIKey of acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate?

The InChIKey is GEIAHFXPAHEHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N5O13PS.C2H4O2/c1-18(4-7(25)11(22-38)15(35-18)13(27)8(26)5-24)36-37(31,32)33-6-9-12(21-30)14(28)16(34-9)23-3-2-10(19)20-17(23)29;1-2(3)4/h2-3,7-9,11-16,22,24-28,38H,4-6H2,1H3,(H,31,32)(H2,19,20,29);1H3,(H,3,4).

What are the key properties of acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate?

acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 647.55 g/mol, XLogP of -3.17, 11 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-nitrosooxolan-2-yl]methyl [4-hydroxy-2-methyl-5-(sulfanylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 143061267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).