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

C13H24N5O14P3 — CID 102576000

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

[[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 102576000) has the molecular formula C13H24N5O14P3 and a molecular weight of 567.28 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 102576000
• Molecular Formula: C13H24N5O14P3
• Molecular Weight: 567.28 g/mol
• Exact Mass: 567.05
• IUPAC Name: [[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NCCNC(=O)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
• InChI: InChI=1S/C13H24N5O14P3/c14-1-2-16-10(20)3-7-5-18(13(21)17-12(7)15)11-4-8(19)9(30-11)6-29-34(25,26)32-35(27,28)31-33(22,23)24/h5,8-9,11,19H,1-4,6,14H2,(H,16,20)(H,25,26)(H,27,28)(H2,15,17,21)(H2,22,23,24)/t8-,9+,11+/m0/s1
• InChIKey: ZYKDQSZHYYWLIK-IQJOONFLSA-N
• XLogP: -2.57
• TPSA: 305.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.28
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 102576000) is [[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-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-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NCCNC(=O)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N.

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

The InChIKey is ZYKDQSZHYYWLIK-IQJOONFLSA-N. The full InChI is InChI=1S/C13H24N5O14P3/c14-1-2-16-10(20)3-7-5-18(13(21)17-12(7)15)11-4-8(19)9(30-11)6-29-34(25,26)32-35(27,28)31-33(22,23)24/h5,8-9,11,19H,1-4,6,14H2,(H,16,20)(H,25,26)(H,27,28)(H2,15,17,21)(H2,22,23,24)/t8-,9+,11+/m0/s1.

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

[[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 567.28 g/mol, XLogP of -2.57, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 102576000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).