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

C37H43FN10O15S — CID 71594805

IUPAC1-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
SMILESCc1cn([C@@H]2C[C@@H](F)[C@H](COC(=O)CCC(=O)N[C@@H](CCC(=O)OCC3OC(N4C=CC(=O)CC4=O)CC3N=[N+]=[N-])C(=O)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)CS3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C37H43FN10O15S/c1-18-13-48(37(57)43-34(18)54)28-11-20(38)23(61-28)14-58-32(53)5-3-26(50)41-21(35(55)60-16-33-63-30(17-64-33)47-9-7-25(39)42-36(47)56)2-4-31(52)59-15-24-22(44-45-40)12-29(62-24)46-8-6-19(49)10-27(46)51/h6-9,13,20-24,28-30,33H,2-5,10-12,14-17H2,1H3,(H,41,50)(H2,39,42,56)(H,43,54,57)/t20-,21+,22?,23+,24?,28+,29?,30+,33-/m1/s1
InChIKeyHPPOYSRITWGWTP-AGVAURIMSA-N
MW918.87 g/mol
LogP-0.32
Rot. Bonds18

About 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

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 (PubChem CID 71594805) has the molecular formula C37H43FN10O15S and a molecular weight of 918.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID71594805
Molecular FormulaC37H43FN10O15S
Molecular Weight918.87 g/mol
Exact Mass918.26
IUPAC Name1-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
SMILESCc1cn([C@@H]2C[C@@H](F)[C@H](COC(=O)CCC(=O)N[C@@H](CCC(=O)OCC3OC(N4C=CC(=O)CC4=O)CC3N=[N+]=[N-])C(=O)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)CS3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C37H43FN10O15S/c1-18-13-48(37(57)43-34(18)54)28-11-20(38)23(61-28)14-58-32(53)5-3-26(50)41-21(35(55)60-16-33-63-30(17-64-33)47-9-7-25(39)42-36(47)56)2-4-31(52)59-15-24-22(44-45-40)12-29(62-24)46-8-6-19(49)10-27(46)51/h6-9,13,20-24,28-30,33H,2-5,10-12,14-17H2,1H3,(H,41,50)(H2,39,42,56)(H,43,54,57)/t20-,21+,22?,23+,24?,28+,29?,30+,33-/m1/s1
InChIKeyHPPOYSRITWGWTP-AGVAURIMSA-N
XLogP-0.32
TPSA337.60 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.87
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate
CID 58777178
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
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
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
[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 57359090
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]methoxy-carbamoylphosphinic acid
CID 11703486
ethyl (2S)-2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 155273766
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium
CID 71594769
bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
CID 70690680

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@@H]2C[C@@H](F)[C@H](COC(=O)CCC(=O)N[C@@H](CCC(=O)OCC3OC(N4C=CC(=O)CC4=O)CC3N=[N+]=[N-])C(=O)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)CS3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is HPPOYSRITWGWTP-AGVAURIMSA-N. The full InChI is InChI=1S/C37H43FN10O15S/c1-18-13-48(37(57)43-34(18)54)28-11-20(38)23(61-28)14-58-32(53)5-3-26(50)41-21(35(55)60-16-33-63-30(17-64-33)47-9-7-25(39)42-36(47)56)2-4-31(52)59-15-24-22(44-45-40)12-29(62-24)46-8-6-19(49)10-27(46)51/h6-9,13,20-24,28-30,33H,2-5,10-12,14-17H2,1H3,(H,41,50)(H2,39,42,56)(H,43,54,57)/t20-,21+,22?,23+,24?,28+,29?,30+,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 918.87 g/mol, XLogP of -0.32, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71594805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).