[[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C24H39FN5O11P — CID 174068123

About [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 174068123) has the molecular formula C24H39FN5O11P and a molecular weight of 623.57 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 174068123
• Molecular Formula: C24H39FN5O11P
• Molecular Weight: 623.57 g/mol
• Exact Mass: 623.24
• IUPAC Name: [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: Cc1ncn([C@@H]2O[C@](C)(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](O)[C@H]2F)c1N=C(N)NC=O
• InChI: InChI=1S/C24H39FN5O11P/c1-14-17(29-21(26)28-11-31)30(10-27-14)18-15(25)16(32)24(8,41-18)9-38-42(35,39-12-36-19(33)22(2,3)4)40-13-37-20(34)23(5,6)7/h10-11,15-16,18,32H,9,12-13H2,1-8H3,(H3,26,28,29,31)/t15-,16+,18-,24-/m1/s1
• InChIKey: CZKRWMUWJFLIOD-FNJBUYFMSA-N
• XLogP: 2.12
• TPSA: 212.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.57
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 174068123) is [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is Cc1ncn([C@@H]2O[C@](C)(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](O)[C@H]2F)c1N=C(N)NC=O.

What is the InChIKey of [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is CZKRWMUWJFLIOD-FNJBUYFMSA-N. The full InChI is InChI=1S/C24H39FN5O11P/c1-14-17(29-21(26)28-11-31)30(10-27-14)18-15(25)16(32)24(8,41-18)9-38-42(35,39-12-36-19(33)22(2,3)4)40-13-37-20(34)23(5,6)7/h10-11,15-16,18,32H,9,12-13H2,1-8H3,(H3,26,28,29,31)/t15-,16+,18-,24-/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 623.57 g/mol, XLogP of 2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174068123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).