(2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide

C18H27N7O5 — CID 176999053

IUPAC(2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide
SMILESCc1nc(N[C@H]2O[C@@H](C)[C@H](NC(=O)[C@H]3[C@@H](O)CCN3C)[C@@H](O)[C@@H]2O)c2[nH]cnc2n1
InChIInChI=1S/C18H27N7O5/c1-7-10(23-17(29)12-9(26)4-5-25(12)3)13(27)14(28)18(30-7)24-16-11-15(20-6-19-11)21-8(2)22-16/h6-7,9-10,12-14,18,26-28H,4-5H2,1-3H3,(H,23,29)(H2,19,20,21,22,24)/t7-,9-,10-,12+,13+,14-,18-/m0/s1
InChIKeyISQSJNUCHLDPIV-YHOQNWEOSA-N
MW421.46 g/mol
LogP-1.91
Rot. Bonds4

About (2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide

(2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide (PubChem CID 176999053) has the molecular formula C18H27N7O5 and a molecular weight of 421.46 g/mol. Its IUPAC name is (2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide
PubChem CID176999053
Molecular FormulaC18H27N7O5
Molecular Weight421.46 g/mol
Exact Mass421.21
IUPAC Name(2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide
SMILESCc1nc(N[C@H]2O[C@@H](C)[C@H](NC(=O)[C@H]3[C@@H](O)CCN3C)[C@@H](O)[C@@H]2O)c2[nH]cnc2n1
InChIInChI=1S/C18H27N7O5/c1-7-10(23-17(29)12-9(26)4-5-25(12)3)13(27)14(28)18(30-7)24-16-11-15(20-6-19-11)21-8(2)22-16/h6-7,9-10,12-14,18,26-28H,4-5H2,1-3H3,(H,23,29)(H2,19,20,21,22,24)/t7-,9-,10-,12+,13+,14-,18-/m0/s1
InChIKeyISQSJNUCHLDPIV-YHOQNWEOSA-N
XLogP-1.91
TPSA168.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 5-1.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide
CID 176999352
N-[2-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]dodecanamide
CID 10625778
N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-b]pyridin-7-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide
CID 176999158
(2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-(7H-purin-6-ylamino)oxan-3-yl]-3-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 176998979
N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide
CID 176999237
(3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide
CID 176999627
4-[(2-amino-7H-purin-6-yl)amino]cyclohexan-1-ol
CID 104623891
(3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol
CID 90470778
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid
CID 166106695
[(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate
CID 22869876
N-[(2R)-butan-2-yl]-2-methyl-7H-purin-6-amine
CID 67967892

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide (CID 176999053) is (2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide is Cc1nc(N[C@H]2O[C@@H](C)[C@H](NC(=O)[C@H]3[C@@H](O)CCN3C)[C@@H](O)[C@@H]2O)c2[nH]cnc2n1.
What is the InChIKey of (2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide?
The InChIKey is ISQSJNUCHLDPIV-YHOQNWEOSA-N. The full InChI is InChI=1S/C18H27N7O5/c1-7-10(23-17(29)12-9(26)4-5-25(12)3)13(27)14(28)18(30-7)24-16-11-15(20-6-19-11)21-8(2)22-16/h6-7,9-10,12-14,18,26-28H,4-5H2,1-3H3,(H,23,29)(H2,19,20,21,22,24)/t7-,9-,10-,12+,13+,14-,18-/m0/s1.
What are the key properties of (2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide?
(2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide has a molecular weight of 421.46 g/mol, XLogP of -1.91, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-[(2-methyl-7H-purin-6-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 176999053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).