[(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

C34H42N8O16S2 — CID 137054321

IUPAC[(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
SMILESCSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C/C=N/c2c(N[C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C34H42N8O16S2/c1-13(43)53-19-11-51-31(25(57-17(5)47)23(19)55-15(3)45)37-27-21(29(49)41-33(39-27)59-7)35-9-10-36-22-28(40-34(60-8)42-30(22)50)38-32-26(58-18(6)48)24(56-16(4)46)20(12-52-32)54-14(2)44/h9-10,19-20,23-26,31-32H,11-12H2,1-8H3,(H2,37,39,41,49)(H2,38,40,42,50)/b35-9+,36-10+/t19-,20-,23-,24+,25-,26-,31+,32+/m0/s1
InChIKeyBXMMEHYIGJGYKP-NOPFIDFASA-N
MW882.88 g/mol
LogP0.53
Rot. Bonds15

About [(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

[(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 (PubChem CID 137054321) has the molecular formula C34H42N8O16S2 and a molecular weight of 882.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID137054321
Molecular FormulaC34H42N8O16S2
Molecular Weight882.88 g/mol
Exact Mass882.22
IUPAC Name[(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
SMILESCSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C/C=N/c2c(N[C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C34H42N8O16S2/c1-13(43)53-19-11-51-31(25(57-17(5)47)23(19)55-15(3)45)37-27-21(29(49)41-33(39-27)59-7)35-9-10-36-22-28(40-34(60-8)42-30(22)50)38-32-26(58-18(6)48)24(56-16(4)46)20(12-52-32)54-14(2)44/h9-10,19-20,23-26,31-32H,11-12H2,1-8H3,(H2,37,39,41,49)(H2,38,40,42,50)/b35-9+,36-10+/t19-,20-,23-,24+,25-,26-,31+,32+/m0/s1
InChIKeyBXMMEHYIGJGYKP-NOPFIDFASA-N
XLogP0.53
TPSA316.54 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.88
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C/C=N/c2c(N[C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of [(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?
The InChIKey is BXMMEHYIGJGYKP-NOPFIDFASA-N. The full InChI is InChI=1S/C34H42N8O16S2/c1-13(43)53-19-11-51-31(25(57-17(5)47)23(19)55-15(3)45)37-27-21(29(49)41-33(39-27)59-7)35-9-10-36-22-28(40-34(60-8)42-30(22)50)38-32-26(58-18(6)48)24(56-16(4)46)20(12-52-32)54-14(2)44/h9-10,19-20,23-26,31-32H,11-12H2,1-8H3,(H2,37,39,41,49)(H2,38,40,42,50)/b35-9+,36-10+/t19-,20-,23-,24+,25-,26-,31+,32+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 882.88 g/mol, XLogP of 0.53, 15 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 137054321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).