(2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid

C27H34N6O8S — CID 138474097

IUPAC(2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCN(CCN(C)C(=S)OCc1ccc(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)cc1)C(=O)n1ccc2c(N(C)C)ncnc21
InChIInChI=1S/C27H34N6O8S/c1-30(2)23-18-9-10-33(24(18)29-15-28-23)26(38)31(3)11-12-32(4)27(42)39-14-16-5-7-17(8-6-16)40-20-13-19(34)21(35)22(41-20)25(36)37/h5-10,15,19-22,34-35H,11-14H2,1-4H3,(H,36,37)/t19-,20-,21+,22+/m1/s1
InChIKeyBDOMQDIBIINDOR-CZYKHXBRSA-N
MW602.67 g/mol
LogP1.13
Rot. Bonds9

About (2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 138474097) has the molecular formula C27H34N6O8S and a molecular weight of 602.67 g/mol. Its IUPAC name is (2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID138474097
Molecular FormulaC27H34N6O8S
Molecular Weight602.67 g/mol
Exact Mass602.22
IUPAC Name(2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCN(CCN(C)C(=S)OCc1ccc(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)cc1)C(=O)n1ccc2c(N(C)C)ncnc21
InChIInChI=1S/C27H34N6O8S/c1-30(2)23-18-9-10-33(24(18)29-15-28-23)26(38)31(3)11-12-32(4)27(42)39-14-16-5-7-17(8-6-16)40-20-13-19(34)21(35)22(41-20)25(36)37/h5-10,15,19-22,34-35H,11-14H2,1-4H3,(H,36,37)/t19-,20-,21+,22+/m1/s1
InChIKeyBDOMQDIBIINDOR-CZYKHXBRSA-N
XLogP1.13
TPSA162.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylic acid
CID 129152390
(2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146385951
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 135384989
(2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146385948
methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 145318595
3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 21147309
(2R,3R,4S,5S)-4-amino-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 10891691
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 163452793
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 129165111
(2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 166778062
[4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane
CID 164565475
(2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid
CID 146244748

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid (CID 138474097) is (2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid is CN(CCN(C)C(=S)OCc1ccc(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)cc1)C(=O)n1ccc2c(N(C)C)ncnc21.
What is the InChIKey of (2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is BDOMQDIBIINDOR-CZYKHXBRSA-N. The full InChI is InChI=1S/C27H34N6O8S/c1-30(2)23-18-9-10-33(24(18)29-15-28-23)26(38)31(3)11-12-32(4)27(42)39-14-16-5-7-17(8-6-16)40-20-13-19(34)21(35)22(41-20)25(36)37/h5-10,15,19-22,34-35H,11-14H2,1-4H3,(H,36,37)/t19-,20-,21+,22+/m1/s1.
What are the key properties of (2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 602.67 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-6-[4-[[2-[[4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138474097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).