2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid

C27H37FN5O11PS — CID 130298042

About 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid

2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid (PubChem CID 130298042) has the molecular formula C27H37FN5O11PS and a molecular weight of 689.66 g/mol. Its IUPAC name is 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid
• PubChem CID: 130298042
• Molecular Formula: C27H37FN5O11PS
• Molecular Weight: 689.66 g/mol
• Exact Mass: 689.19
• IUPAC Name: 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid
• SMILES: CC(NP(=O)(OC[C@H]1S[C@@H](n2ccc(NC(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C)Oc1cccnc1)C(=O)O
• InChI: InChI=1S/C27H37FN5O11PS/c1-15(22(34)35)32-45(39,44-16-9-8-11-29-13-16)40-14-17-20(41-25(38)43-27(5,6)7)19(28)21(46-17)33-12-10-18(30-23(33)36)31-24(37)42-26(2,3)4/h8-13,15,17,19-21H,14H2,1-7H3,(H,32,39)(H,34,35)(H,30,31,36,37)/t15?,17-,19+,20-,21-,45?/m1/s1
• InChIKey: ZCRMNPWSVDKDCR-UTZKOHBGSA-N
• XLogP: 4.52
• TPSA: 206.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.66
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
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 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid (CID 130298042) is 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid is CC(NP(=O)(OC[C@H]1S[C@@H](n2ccc(NC(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C)Oc1cccnc1)C(=O)O.

What is the InChIKey of 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid?

The InChIKey is ZCRMNPWSVDKDCR-UTZKOHBGSA-N. The full InChI is InChI=1S/C27H37FN5O11PS/c1-15(22(34)35)32-45(39,44-16-9-8-11-29-13-16)40-14-17-20(41-25(38)43-27(5,6)7)19(28)21(46-17)33-12-10-18(30-23(33)36)31-24(37)42-26(2,3)4/h8-13,15,17,19-21H,14H2,1-7H3,(H,32,39)(H,34,35)(H,30,31,36,37)/t15?,17-,19+,20-,21-,45?/m1/s1.

What are the key properties of 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid?

2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid has a molecular weight of 689.66 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3S,4S,5R)-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-pyridin-3-yloxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 130298042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).