[[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H21N6O14P3 — CID 132599536

About [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 132599536) has the molecular formula C16H21N6O14P3 and a molecular weight of 614.29 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 132599536
• Molecular Formula: C16H21N6O14P3
• Molecular Weight: 614.29 g/mol
• Exact Mass: 614.03
• IUPAC Name: [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ccn(CC#Cc2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)nc2N)c(=O)n1
• InChI: InChI=1S/C16H21N6O14P3/c17-12-3-5-21(15(24)19-12)4-1-2-9-7-22(16(25)20-14(9)18)13-6-10(23)11(34-13)8-33-38(29,30)36-39(31,32)35-37(26,27)28/h3,5,7,10-11,13,23H,4,6,8H2,(H,29,30)(H,31,32)(H2,17,19,24)(H2,18,20,25)(H2,26,27,28)/t10-,11+,13+/m0/s1
• InChIKey: IWIMNIDJWXKOGQ-DMDPSCGWSA-N
• XLogP: -1.99
• TPSA: 311.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.29
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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 [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 132599536) is [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccn(CC#Cc2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)nc2N)c(=O)n1.

What is the InChIKey of [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is IWIMNIDJWXKOGQ-DMDPSCGWSA-N. The full InChI is InChI=1S/C16H21N6O14P3/c17-12-3-5-21(15(24)19-12)4-1-2-9-7-22(16(25)20-14(9)18)13-6-10(23)11(34-13)8-33-38(29,30)36-39(31,32)35-37(26,27)28/h3,5,7,10-11,13,23H,4,6,8H2,(H,29,30)(H,31,32)(H2,17,19,24)(H2,18,20,25)(H2,26,27,28)/t10-,11+,13+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 614.29 g/mol, XLogP of -1.99, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 132599536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).