(2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

C20H32N5O15P — CID 118687403

About (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 118687403) has the molecular formula C20H32N5O15P and a molecular weight of 613.47 g/mol. Its IUPAC name is (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 118687403
• Molecular Formula: C20H32N5O15P
• Molecular Weight: 613.47 g/mol
• Exact Mass: 613.16
• IUPAC Name: (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: NCC(=O)N[C@H]1C(C[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](O)C2O)(C(=O)O)C[C@H]1O
• InChI: InChI=1S/C20H32N5O15P/c21-5-13(29)24-14-9(28)4-20(18(32)33,39-10(14)3-8(27)6-26)40-41(35,36)37-7-11-15(30)16(31)17(38-11)25-2-1-12(22)23-19(25)34/h1-2,8-11,14-17,26-28,30-31H,3-7,21H2,(H,24,29)(H,32,33)(H,35,36)(H2,22,23,34)/t8-,9+,10?,11+,14+,15?,16-,17+,20+/m0/s1
• InChIKey: QAQZCGUZTCHLIX-JRXXTISASA-N
• XLogP: -5.30
• TPSA: 328.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.47
LogP ≤ 5	-5.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 118687403) is (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is NCC(=O)N[C@H]1C(C[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](O)C2O)(C(=O)O)C[C@H]1O.

What is the InChIKey of (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is QAQZCGUZTCHLIX-JRXXTISASA-N. The full InChI is InChI=1S/C20H32N5O15P/c21-5-13(29)24-14-9(28)4-20(18(32)33,39-10(14)3-8(27)6-26)40-41(35,36)37-7-11-15(30)16(31)17(38-11)25-2-1-12(22)23-19(25)34/h1-2,8-11,14-17,26-28,30-31H,3-7,21H2,(H,24,29)(H,32,33)(H,35,36)(H2,22,23,34)/t8-,9+,10?,11+,14+,15?,16-,17+,20+/m0/s1.

What are the key properties of (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 613.47 g/mol, XLogP of -5.30, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-5-[(2-aminoacetyl)amino]-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118687403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).