[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate

C24H27N7O9S — CID 135465431

IUPAC[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate
SMILESCc1cn([C@H]2C=C[C@@H](COC(=O)NCCSC(=O)OC[C@@H]3CC[C@H](n4cnc5c(=O)[nH]cnc54)O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H27N7O9S/c1-13-8-30(22(34)29-20(13)32)16-4-2-14(39-16)9-37-23(35)25-6-7-41-24(36)38-10-15-3-5-17(40-15)31-12-28-18-19(31)26-11-27-21(18)33/h2,4,8,11-12,14-17H,3,5-7,9-10H2,1H3,(H,25,35)(H,26,27,33)(H,29,32,34)/t14-,15-,16+,17+/m0/s1
InChIKeyJEPODXHZYOVQNA-MWDXBVQZSA-N
MW589.59 g/mol
LogP0.71
Rot. Bonds9

About [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate

[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate (PubChem CID 135465431) has the molecular formula C24H27N7O9S and a molecular weight of 589.59 g/mol. Its IUPAC name is [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate.

Molecular Properties

Compound Name[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate
PubChem CID135465431
Molecular FormulaC24H27N7O9S
Molecular Weight589.59 g/mol
Exact Mass589.16
IUPAC Name[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate
SMILESCc1cn([C@H]2C=C[C@@H](COC(=O)NCCSC(=O)OC[C@@H]3CC[C@H](n4cnc5c(=O)[nH]cnc54)O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H27N7O9S/c1-13-8-30(22(34)29-20(13)32)16-4-2-14(39-16)9-37-23(35)25-6-7-41-24(36)38-10-15-3-5-17(40-15)31-12-28-18-19(31)26-11-27-21(18)33/h2,4,8,11-12,14-17H,3,5-7,9-10H2,1H3,(H,25,35)(H,26,27,33)(H,29,32,34)/t14-,15-,16+,17+/m0/s1
InChIKeyJEPODXHZYOVQNA-MWDXBVQZSA-N
XLogP0.71
TPSA201.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate with MolForge

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Related Compounds

[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-chlorophenyl)ethyl]carbamate
CID 502183
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135462914
9-[5-(aminomethyl)oxolan-2-yl]-1H-purin-6-one
CID 146312165
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 135501267
1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 135537056
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854
12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid
CID 86579901

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate?
The IUPAC name of [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate (CID 135465431) is [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate.
What is the SMILES notation for [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate?
The canonical SMILES for [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate is Cc1cn([C@H]2C=C[C@@H](COC(=O)NCCSC(=O)OC[C@@H]3CC[C@H](n4cnc5c(=O)[nH]cnc54)O3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate?
The InChIKey is JEPODXHZYOVQNA-MWDXBVQZSA-N. The full InChI is InChI=1S/C24H27N7O9S/c1-13-8-30(22(34)29-20(13)32)16-4-2-14(39-16)9-37-23(35)25-6-7-41-24(36)38-10-15-3-5-17(40-15)31-12-28-18-19(31)26-11-27-21(18)33/h2,4,8,11-12,14-17H,3,5-7,9-10H2,1H3,(H,25,35)(H,26,27,33)(H,29,32,34)/t14-,15-,16+,17+/m0/s1.
What are the key properties of [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate?
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate has a molecular weight of 589.59 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate is sourced from PubChem (CID 135465431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).