[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate

C40H50N8O22 — CID 137054557

IUPAC[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate
SMILESCOc1nc(N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C/C=N/c2c(N[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)nc(OC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C40H50N8O22/c1-15(49)61-13-23-27(63-17(3)51)29(65-19(5)53)31(67-21(7)55)37(69-23)43-33-25(35(57)47-39(45-33)59-9)41-11-12-42-26-34(46-40(60-10)48-36(26)58)44-38-32(68-22(8)56)30(66-20(6)54)28(64-18(4)52)24(70-38)14-62-16(2)50/h11-12,23-24,27-32,37-38H,13-14H2,1-10H3,(H2,43,45,47,57)(H2,44,46,48,58)/b41-11+,42-12+/t23-,24-,27+,28+,29+,30+,31+,32+,37-,38-/m1/s1
InChIKeyULJFVAQOQWQZRB-DRJFASJLSA-N
MW994.87 g/mol
LogP-1.03
Rot. Bonds19

About [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate

[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate (PubChem CID 137054557) has the molecular formula C40H50N8O22 and a molecular weight of 994.87 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate
PubChem CID137054557
Molecular FormulaC40H50N8O22
Molecular Weight994.87 g/mol
Exact Mass994.30
IUPAC Name[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate
SMILESCOc1nc(N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C/C=N/c2c(N[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)nc(OC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C40H50N8O22/c1-15(49)61-13-23-27(63-17(3)51)29(65-19(5)53)31(67-21(7)55)37(69-23)43-33-25(35(57)47-39(45-33)59-9)41-11-12-42-26-34(46-40(60-10)48-36(26)58)44-38-32(68-22(8)56)30(66-20(6)54)28(64-18(4)52)24(70-38)14-62-16(2)50/h11-12,23-24,27-32,37-38H,13-14H2,1-10H3,(H2,43,45,47,57)(H2,44,46,48,58)/b41-11+,42-12+/t23-,24-,27+,28+,29+,30+,31+,32+,37-,38-/m1/s1
InChIKeyULJFVAQOQWQZRB-DRJFASJLSA-N
XLogP-1.03
TPSA387.60 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.87
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3S,4S,5S,6R)-4,5-diacetyloxy-6-[[2-methylsulfanyl-5-[2-[[2-methylsulfanyl-6-oxo-4-[[(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-3-yl] acetate
CID 137054321
[(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate
CID 22869876
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(ethenylamino)oxan-2-yl]methyl acetate
CID 163814766
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate
CID 129449473
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate
CID 101121087
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate
CID 71745679
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate
CID 171982800

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate (CID 137054557) is [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate is COc1nc(N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C/C=N/c2c(N[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)nc(OC)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate?
The InChIKey is ULJFVAQOQWQZRB-DRJFASJLSA-N. The full InChI is InChI=1S/C40H50N8O22/c1-15(49)61-13-23-27(63-17(3)51)29(65-19(5)53)31(67-21(7)55)37(69-23)43-33-25(35(57)47-39(45-33)59-9)41-11-12-42-26-34(46-40(60-10)48-36(26)58)44-38-32(68-22(8)56)30(66-20(6)54)28(64-18(4)52)24(70-38)14-62-16(2)50/h11-12,23-24,27-32,37-38H,13-14H2,1-10H3,(H2,43,45,47,57)(H2,44,46,48,58)/b41-11+,42-12+/t23-,24-,27+,28+,29+,30+,31+,32+,37-,38-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate has a molecular weight of 994.87 g/mol, XLogP of -1.03, 19 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[2-methoxy-5-[2-[[2-methoxy-6-oxo-4-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 137054557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).