(2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide

C17H24N6O5 — CID 176998955

IUPAC(2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3cc[nH]c23)O[C@H]1CO)[C@H]1CCCN1
InChIInChI=1S/C17H24N6O5/c24-6-10-12(22-16(27)9-2-1-4-18-9)13(25)14(26)17(28-10)23-15-11-8(3-5-19-11)20-7-21-15/h3,5,7,9-10,12-14,17-19,24-26H,1-2,4,6H2,(H,22,27)(H,20,21,23)/t9-,10+,12+,13-,14+,17+/m1/s1
InChIKeyNIPVXKNOPRQJTA-OOUZLTDFSA-N
MW392.42 g/mol
LogP-1.95
Rot. Bonds5

About (2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide

(2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 176998955) has the molecular formula C17H24N6O5 and a molecular weight of 392.42 g/mol. Its IUPAC name is (2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide
PubChem CID176998955
Molecular FormulaC17H24N6O5
Molecular Weight392.42 g/mol
Exact Mass392.18
IUPAC Name(2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3cc[nH]c23)O[C@H]1CO)[C@H]1CCCN1
InChIInChI=1S/C17H24N6O5/c24-6-10-12(22-16(27)9-2-1-4-18-9)13(25)14(26)17(28-10)23-15-11-8(3-5-19-11)20-7-21-15/h3,5,7,9-10,12-14,17-19,24-26H,1-2,4,6H2,(H,22,27)(H,20,21,23)/t9-,10+,12+,13-,14+,17+/m1/s1
InChIKeyNIPVXKNOPRQJTA-OOUZLTDFSA-N
XLogP-1.95
TPSA164.65 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 5-1.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide (CID 176998955) is (2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide is O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3cc[nH]c23)O[C@H]1CO)[C@H]1CCCN1.
What is the InChIKey of (2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is NIPVXKNOPRQJTA-OOUZLTDFSA-N. The full InChI is InChI=1S/C17H24N6O5/c24-6-10-12(22-16(27)9-2-1-4-18-9)13(25)14(26)17(28-10)23-15-11-8(3-5-19-11)20-7-21-15/h3,5,7,9-10,12-14,17-19,24-26H,1-2,4,6H2,(H,22,27)(H,20,21,23)/t9-,10+,12+,13-,14+,17+/m1/s1.
What are the key properties of (2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide?
(2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 392.42 g/mol, XLogP of -1.95, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)oxan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176998955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).