(2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid

C25H28BrN6O10P — CID 130297038

About (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid

(2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid (PubChem CID 130297038) has the molecular formula C25H28BrN6O10P and a molecular weight of 683.41 g/mol. Its IUPAC name is (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid
• PubChem CID: 130297038
• Molecular Formula: C25H28BrN6O10P
• Molecular Weight: 683.41 g/mol
• Exact Mass: 682.08
• IUPAC Name: (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccc2ccccc2c1Br)C(=O)O
• InChI: InChI=1S/C25H28BrN6O10P/c1-13(2)11-16(23(36)37)29-43(39,42-17-8-7-14-5-3-4-6-15(14)19(17)26)40-12-25(30-31-27)21(35)20(34)22(41-25)32-10-9-18(33)28-24(32)38/h3-10,13,16,20-22,34-35H,11-12H2,1-2H3,(H,29,39)(H,36,37)(H,28,33,38)/t16-,20+,21-,22+,25+,43?/m0/s1
• InChIKey: BGDPEYTYEOBNJE-WQVLWDTASA-N
• XLogP: 3.00
• TPSA: 238.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.41
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid (CID 130297038) is (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccc2ccccc2c1Br)C(=O)O.

What is the InChIKey of (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid?

The InChIKey is BGDPEYTYEOBNJE-WQVLWDTASA-N. The full InChI is InChI=1S/C25H28BrN6O10P/c1-13(2)11-16(23(36)37)29-43(39,42-17-8-7-14-5-3-4-6-15(14)19(17)26)40-12-25(30-31-27)21(35)20(34)22(41-25)32-10-9-18(33)28-24(32)38/h3-10,13,16,20-22,34-35H,11-12H2,1-2H3,(H,29,39)(H,36,37)(H,28,33,38)/t16-,20+,21-,22+,25+,43?/m0/s1.

What are the key properties of (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid?

(2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid has a molecular weight of 683.41 g/mol, XLogP of 3.00, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(1-bromonaphthalen-2-yl)oxyphosphoryl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 130297038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).