[[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H22N3O14P3 — CID 149131967

About [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 149131967) has the molecular formula C14H22N3O14P3 and a molecular weight of 549.26 g/mol. Its IUPAC name is [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 149131967
• Molecular Formula: C14H22N3O14P3
• Molecular Weight: 549.26 g/mol
• Exact Mass: 549.03
• IUPAC Name: [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC#CC1(N)C(CO)[C@@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H22N3O14P3/c1-3-5-14(15)9(7-18)11(28-12(14)17-6-4-10(19)16-13(17)20)8(2)29-33(24,25)31-34(26,27)30-32(21,22)23/h4,6,8-9,11-12,18H,7,15H2,1-2H3,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t8-,9?,11+,12+,14?/m0/s1
• InChIKey: RCRBISRACUJMJL-ZHCYNTPFSA-N
• XLogP: -1.50
• TPSA: 270.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.26
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 149131967) is [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is CC#CC1(N)C(CO)[C@@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is RCRBISRACUJMJL-ZHCYNTPFSA-N. The full InChI is InChI=1S/C14H22N3O14P3/c1-3-5-14(15)9(7-18)11(28-12(14)17-6-4-10(19)16-13(17)20)8(2)29-33(24,25)31-34(26,27)30-32(21,22)23/h4,6,8-9,11-12,18H,7,15H2,1-2H3,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t8-,9?,11+,12+,14?/m0/s1.

What are the key properties of [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 549.26 g/mol, XLogP of -1.50, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S)-1-[(2S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 149131967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).