1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

C40H41FN8O12 — CID 57341836

IUPAC1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)[C@H](CCC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3F)NC(=O)OCC3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O
InChIInChI=1S/C40H41FN8O12/c1-20-15-48(38(54)44-35(20)51)32-13-27(41)30(60-32)18-57-34(50)12-11-28(43-40(56)59-17-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26)37(53)58-19-31-29(46-47-42)14-33(61-31)49-16-21(2)36(52)45-39(49)55/h3-10,15-16,26-33H,11-14,17-19H2,1-2H3,(H,43,56)(H,44,51,54)(H,45,52,55)/t27-,28-,29-,30+,31+,32+,33+/m0/s1
InChIKeyXTTXVZBKYQDDMC-PDFWCDILSA-N
MW844.81 g/mol
LogP3.07
Rot. Bonds14

About 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (PubChem CID 57341836) has the molecular formula C40H41FN8O12 and a molecular weight of 844.81 g/mol. Its IUPAC name is 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Name1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
PubChem CID57341836
Molecular FormulaC40H41FN8O12
Molecular Weight844.81 g/mol
Exact Mass844.28
IUPAC Name1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)[C@H](CCC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3F)NC(=O)OCC3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O
InChIInChI=1S/C40H41FN8O12/c1-20-15-48(38(54)44-35(20)51)32-13-27(41)30(60-32)18-57-34(50)12-11-28(43-40(56)59-17-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26)37(53)58-19-31-29(46-47-42)14-33(61-31)49-16-21(2)36(52)45-39(49)55/h3-10,15-16,26-33H,11-14,17-19H2,1-2H3,(H,43,56)(H,44,51,54)(H,45,52,55)/t27-,28-,29-,30+,31+,32+,33+/m0/s1
InChIKeyXTTXVZBKYQDDMC-PDFWCDILSA-N
XLogP3.07
TPSA267.87 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.81
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 57341293
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 161415417
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 10256414
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 21147480
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate
CID 58777178
1-O-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] 5-O-[[3-azido-5-(2,4-dioxo-1-pyridinyl)oxolan-2-yl]methyl] (2S)-2-[[4-[[(2S,3R,5S)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]pentanedioate
CID 71594805
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl prop-2-enyl carbonate
CID 10712893
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The IUPAC name of 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (CID 57341836) is 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.
What is the SMILES notation for 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The canonical SMILES for 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)[C@H](CCC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3F)NC(=O)OCC3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The InChIKey is XTTXVZBKYQDDMC-PDFWCDILSA-N. The full InChI is InChI=1S/C40H41FN8O12/c1-20-15-48(38(54)44-35(20)51)32-13-27(41)30(60-32)18-57-34(50)12-11-28(43-40(56)59-17-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26)37(53)58-19-31-29(46-47-42)14-33(61-31)49-16-21(2)36(52)45-39(49)55/h3-10,15-16,26-33H,11-14,17-19H2,1-2H3,(H,43,56)(H,44,51,54)(H,45,52,55)/t27-,28-,29-,30+,31+,32+,33+/m0/s1.
What are the key properties of 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate has a molecular weight of 844.81 g/mol, XLogP of 3.07, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 57341836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).