(2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H35N3O12S — CID 156613866

IUPAC(2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H35N3O12S/c1-32(2,15-46-30-26(39)24(37)25(38)28(47-30)29(40)41)22-14-20(35-10-9-23(36)33-31(35)42)13-21(27(22)45-3)18-6-5-17-12-19(34-48(4,43)44)8-7-16(17)11-18/h5-14,24-26,28,30,34,37-39H,15H2,1-4H3,(H,40,41)(H,33,36,42)/t24-,25-,26+,28-,30+/m0/s1
InChIKeyDNGLNVIVZUAHKX-ZLBJCVPKSA-N
MW685.71 g/mol
LogP0.91
Rot. Bonds10

About (2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 156613866) has the molecular formula C32H35N3O12S and a molecular weight of 685.71 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID156613866
Molecular FormulaC32H35N3O12S
Molecular Weight685.71 g/mol
Exact Mass685.19
IUPAC Name(2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H35N3O12S/c1-32(2,15-46-30-26(39)24(37)25(38)28(47-30)29(40)41)22-14-20(35-10-9-23(36)33-31(35)42)13-21(27(22)45-3)18-6-5-17-12-19(34-48(4,43)44)8-7-16(17)11-18/h5-14,24-26,28,30,34,37-39H,15H2,1-4H3,(H,40,41)(H,33,36,42)/t24-,25-,26+,28-,30+/m0/s1
InChIKeyDNGLNVIVZUAHKX-ZLBJCVPKSA-N
XLogP0.91
TPSA226.71 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 50.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 156613866) is (2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DNGLNVIVZUAHKX-ZLBJCVPKSA-N. The full InChI is InChI=1S/C32H35N3O12S/c1-32(2,15-46-30-26(39)24(37)25(38)28(47-30)29(40)41)22-14-20(35-10-9-23(36)33-31(35)42)13-21(27(22)45-3)18-6-5-17-12-19(34-48(4,43)44)8-7-16(17)11-18/h5-14,24-26,28,30,34,37-39H,15H2,1-4H3,(H,40,41)(H,33,36,42)/t24-,25-,26+,28-,30+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 685.71 g/mol, XLogP of 0.91, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156613866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).