(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

C17H25N7O5 — CID 176998979

IUPAC(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
SMILESC[C@@H]1O[C@H](Nc2ncnc3nc[nH]c23)[C@@H](O)[C@H](O)[C@H]1N(C)C(=O)[C@@H]1NCC[C@@H]1O
InChIInChI=1S/C17H25N7O5/c1-7-11(24(2)17(28)9-8(25)3-4-18-9)12(26)13(27)16(29-7)23-15-10-14(20-5-19-10)21-6-22-15/h5-9,11-13,16,18,25-27H,3-4H2,1-2H3,(H2,19,20,21,22,23)/t7-,8-,9+,11-,12+,13-,16-/m0/s1
InChIKeyHYVYTLUSNHCSJR-PHMVAKAGSA-N
MW407.43 g/mol
LogP-2.22
Rot. Bonds4

About (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

(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 (PubChem CID 176998979) has the molecular formula C17H25N7O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176998979
Molecular FormulaC17H25N7O5
Molecular Weight407.43 g/mol
Exact Mass407.19
IUPAC Name(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
SMILESC[C@@H]1O[C@H](Nc2ncnc3nc[nH]c23)[C@@H](O)[C@H](O)[C@H]1N(C)C(=O)[C@@H]1NCC[C@@H]1O
InChIInChI=1S/C17H25N7O5/c1-7-11(24(2)17(28)9-8(25)3-4-18-9)12(26)13(27)16(29-7)23-15-10-14(20-5-19-10)21-6-22-15/h5-9,11-13,16,18,25-27H,3-4H2,1-2H3,(H2,19,20,21,22,23)/t7-,8-,9+,11-,12+,13-,16-/m0/s1
InChIKeyHYVYTLUSNHCSJR-PHMVAKAGSA-N
XLogP-2.22
TPSA168.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 5-2.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 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-(7H-purin-6-ylamino)oxan-3-yl]-3-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1O[C@H](Nc2ncnc3nc[nH]c23)[C@@H](O)[C@H](O)[C@H]1N(C)C(=O)[C@@H]1NCC[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is HYVYTLUSNHCSJR-PHMVAKAGSA-N. The full InChI is InChI=1S/C17H25N7O5/c1-7-11(24(2)17(28)9-8(25)3-4-18-9)12(26)13(27)16(29-7)23-15-10-14(20-5-19-10)21-6-22-15/h5-9,11-13,16,18,25-27H,3-4H2,1-2H3,(H2,19,20,21,22,23)/t7-,8-,9+,11-,12+,13-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.43 g/mol, XLogP of -2.22, 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-(7H-purin-6-ylamino)oxan-3-yl]-3-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 176998979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).