[(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid

C20H30N4O16P2 — CID 140636014

About [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid

[(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid (PubChem CID 140636014) has the molecular formula C20H30N4O16P2 and a molecular weight of 644.42 g/mol. Its IUPAC name is [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid
• PubChem CID: 140636014
• Molecular Formula: C20H30N4O16P2
• Molecular Weight: 644.42 g/mol
• Exact Mass: 644.11
• IUPAC Name: [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid
• SMILES: CC(=O)N[C@@H]1C=C/C(=C(/OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@H]2O)P(=O)(O)O)OC1[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C20H30N4O16P2/c1-8(26)22-9-2-3-11(38-17(9)14(28)10(27)6-25)19(41(32,33)34)40-42(35,36)37-7-12-15(29)16(30)18(39-12)24-5-4-13(21)23-20(24)31/h2-5,9-10,12,14-18,25,27-30H,6-7H2,1H3,(H,22,26)(H,35,36)(H2,21,23,31)(H2,32,33,34)/b19-11+/t9-,10-,12-,14-,15+,16?,17?,18-/m1/s1
• InChIKey: GCICNTLFKOUYEI-GXFCTHHGSA-N
• XLogP: -3.90
• TPSA: 322.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.42
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid?

The IUPAC name of [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid (CID 140636014) is [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid.

What is the SMILES notation for [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid?

The canonical SMILES for [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid is CC(=O)N[C@@H]1C=C/C(=C(/OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@H]2O)P(=O)(O)O)OC1[C@H](O)[C@H](O)CO.

What is the InChIKey of [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid?

The InChIKey is GCICNTLFKOUYEI-GXFCTHHGSA-N. The full InChI is InChI=1S/C20H30N4O16P2/c1-8(26)22-9-2-3-11(38-17(9)14(28)10(27)6-25)19(41(32,33)34)40-42(35,36)37-7-12-15(29)16(30)18(39-12)24-5-4-13(21)23-20(24)31/h2-5,9-10,12,14-18,25,27-30H,6-7H2,1H3,(H,22,26)(H,35,36)(H2,21,23,31)(H2,32,33,34)/b19-11+/t9-,10-,12-,14-,15+,16?,17?,18-/m1/s1.

What are the key properties of [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid?

[(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid has a molecular weight of 644.42 g/mol, XLogP of -3.90, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid is sourced from PubChem (CID 140636014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).