methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

C31H35FN3O9P — CID 56931131

IUPACmethyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](COP(=O)(NCC(=O)OC)Oc5ccccc5)[C@@H](O)[C@@H]4F)c(=O)nc3o2)cc1
InChIInChI=1S/C31H35FN3O9P/c1-3-4-6-9-20-12-14-21(15-13-20)24-16-22-18-35(31(38)34-29(22)42-24)30-27(32)28(37)25(43-30)19-41-45(39,33-17-26(36)40-2)44-23-10-7-5-8-11-23/h5,7-8,10-16,18,25,27-28,30,37H,3-4,6,9,17,19H2,1-2H3,(H,33,39)/t25-,27+,28-,30-,45?/m1/s1
InChIKeyMKRXUFMXPVZJDK-UGUQILFVSA-N
MW643.61 g/mol
LogP4.95
Rot. Bonds14

About methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 56931131) has the molecular formula C31H35FN3O9P and a molecular weight of 643.61 g/mol. Its IUPAC name is methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
PubChem CID56931131
Molecular FormulaC31H35FN3O9P
Molecular Weight643.61 g/mol
Exact Mass643.21
IUPAC Namemethyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](COP(=O)(NCC(=O)OC)Oc5ccccc5)[C@@H](O)[C@@H]4F)c(=O)nc3o2)cc1
InChIInChI=1S/C31H35FN3O9P/c1-3-4-6-9-20-12-14-21(15-13-20)24-16-22-18-35(31(38)34-29(22)42-24)30-27(32)28(37)25(43-30)19-41-45(39,33-17-26(36)40-2)44-23-10-7-5-8-11-23/h5,7-8,10-16,18,25,27-28,30,37H,3-4,6,9,17,19H2,1-2H3,(H,33,39)/t25-,27+,28-,30-,45?/m1/s1
InChIKeyMKRXUFMXPVZJDK-UGUQILFVSA-N
XLogP4.95
TPSA151.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The IUPAC name of methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 56931131) is methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is CCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](COP(=O)(NCC(=O)OC)Oc5ccccc5)[C@@H](O)[C@@H]4F)c(=O)nc3o2)cc1.
What is the InChIKey of methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The InChIKey is MKRXUFMXPVZJDK-UGUQILFVSA-N. The full InChI is InChI=1S/C31H35FN3O9P/c1-3-4-6-9-20-12-14-21(15-13-20)24-16-22-18-35(31(38)34-29(22)42-24)30-27(32)28(37)25(43-30)19-41-45(39,33-17-26(36)40-2)44-23-10-7-5-8-11-23/h5,7-8,10-16,18,25,27-28,30,37H,3-4,6,9,17,19H2,1-2H3,(H,33,39)/t25-,27+,28-,30-,45?/m1/s1.
What are the key properties of methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 643.61 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 56931131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).