[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate

C30H42FN4O13P — CID 135197834

About [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate

[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate (PubChem CID 135197834) has the molecular formula C30H42FN4O13P and a molecular weight of 716.65 g/mol. Its IUPAC name is [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
• PubChem CID: 135197834
• Molecular Formula: C30H42FN4O13P
• Molecular Weight: 716.65 g/mol
• Exact Mass: 716.25
• IUPAC Name: [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
• SMILES: COC(=O)N[C@H](C(=O)OCn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O)C(C)C
• InChI: InChI=1S/C30H42FN4O13P/c1-17(2)23(32-28(40)43-7)26(39)44-16-35-22(36)13-14-34(29(35)41)27-30(6,31)24(37)21(47-27)15-45-49(42,48-20-11-9-8-10-12-20)33-19(5)25(38)46-18(3)4/h8-14,17-19,21,23-24,27,37H,15-16H2,1-7H3,(H,32,40)(H,33,42)/t19-,21+,23-,24+,27+,30+,49?/m0/s1
• InChIKey: MTBSAFQKJGVBIQ-KERLYAPWSA-N
• XLogP: 2.01
• TPSA: 211.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.65
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?

The IUPAC name of [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate (CID 135197834) is [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate.

What is the SMILES notation for [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?

The canonical SMILES for [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate is COC(=O)N[C@H](C(=O)OCn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O)C(C)C.

What is the InChIKey of [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?

The InChIKey is MTBSAFQKJGVBIQ-KERLYAPWSA-N. The full InChI is InChI=1S/C30H42FN4O13P/c1-17(2)23(32-28(40)43-7)26(39)44-16-35-22(36)13-14-34(29(35)41)27-30(6,31)24(37)21(47-27)15-45-49(42,48-20-11-9-8-10-12-20)33-19(5)25(38)46-18(3)4/h8-14,17-19,21,23-24,27,37H,15-16H2,1-7H3,(H,32,40)(H,33,42)/t19-,21+,23-,24+,27+,30+,49?/m0/s1.

What are the key properties of [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?

[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate has a molecular weight of 716.65 g/mol, XLogP of 2.01, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 135197834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).