(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

C19H28N6O5 — CID 176999352

IUPAC(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
SMILESCc1cc2ncnc(N[C@H]3O[C@@H](C)[C@H](NC(=O)[C@H]4[C@@H](O)CCN4C)[C@@H](O)[C@@H]3O)c2[nH]1
InChIInChI=1S/C19H28N6O5/c1-8-6-10-13(22-8)17(21-7-20-10)24-19-16(28)15(27)12(9(2)30-19)23-18(29)14-11(26)4-5-25(14)3/h6-7,9,11-12,14-16,19,22,26-28H,4-5H2,1-3H3,(H,23,29)(H,20,21,24)/t9-,11-,12-,14+,15+,16-,19-/m0/s1
InChIKeyHQEYGNYCITVOJN-SYIFZMLSSA-N
MW420.47 g/mol
LogP-1.31
Rot. Bonds4

About (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

(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 (PubChem CID 176999352) has the molecular formula C19H28N6O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176999352
Molecular FormulaC19H28N6O5
Molecular Weight420.47 g/mol
Exact Mass420.21
IUPAC Name(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
SMILESCc1cc2ncnc(N[C@H]3O[C@@H](C)[C@H](NC(=O)[C@H]4[C@@H](O)CCN4C)[C@@H](O)[C@@H]3O)c2[nH]1
InChIInChI=1S/C19H28N6O5/c1-8-6-10-13(22-8)17(21-7-20-10)24-19-16(28)15(27)12(9(2)30-19)23-18(29)14-11(26)4-5-25(14)3/h6-7,9,11-12,14-16,19,22,26-28H,4-5H2,1-3H3,(H,23,29)(H,20,21,24)/t9-,11-,12-,14+,15+,16-,19-/m0/s1
InChIKeyHQEYGNYCITVOJN-SYIFZMLSSA-N
XLogP-1.31
TPSA155.86 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2ncnc(N[C@H]3O[C@@H](C)[C@H](NC(=O)[C@H]4[C@@H](O)CCN4C)[C@@H](O)[C@@H]3O)c2[nH]1.
What is the InChIKey of (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?
The InChIKey is HQEYGNYCITVOJN-SYIFZMLSSA-N. The full InChI is InChI=1S/C19H28N6O5/c1-8-6-10-13(22-8)17(21-7-20-10)24-19-16(28)15(27)12(9(2)30-19)23-18(29)14-11(26)4-5-25(14)3/h6-7,9,11-12,14-16,19,22,26-28H,4-5H2,1-3H3,(H,23,29)(H,20,21,24)/t9-,11-,12-,14+,15+,16-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.47 g/mol, XLogP of -1.31, 4 rotatable bonds, 6 hydrogen bond donors, and 9 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-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]oxan-3-yl]-3-hydroxy-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 176999352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).