(2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

C12H19N5O3 — CID 90176432

IUPAC(2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNC1=Cc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2C(N)N1
InChIInChI=1S/C12H19N5O3/c13-7-1-4-5(2-15-9(4)12(14)17-7)8-11(20)10(19)6(3-18)16-8/h1-2,6,8,10-12,15-20H,3,13-14H2/t6-,8+,10-,11+,12?/m1/s1
InChIKeyFNMVCPLFKXLSCE-BOFBLULFSA-N
MW281.32 g/mol
LogP-2.44
Rot. Bonds2

About (2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 90176432) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID90176432
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name(2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNC1=Cc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2C(N)N1
InChIInChI=1S/C12H19N5O3/c13-7-1-4-5(2-15-9(4)12(14)17-7)8-11(20)10(19)6(3-18)16-8/h1-2,6,8,10-12,15-20H,3,13-14H2/t6-,8+,10-,11+,12?/m1/s1
InChIKeyFNMVCPLFKXLSCE-BOFBLULFSA-N
XLogP-2.44
TPSA152.58 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.32
LogP ≤ 5-2.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 90176432) is (2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is NC1=Cc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2C(N)N1.
What is the InChIKey of (2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is FNMVCPLFKXLSCE-BOFBLULFSA-N. The full InChI is InChI=1S/C12H19N5O3/c13-7-1-4-5(2-15-9(4)12(14)17-7)8-11(20)10(19)6(3-18)16-8/h1-2,6,8,10-12,15-20H,3,13-14H2/t6-,8+,10-,11+,12?/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 281.32 g/mol, XLogP of -2.44, 2 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(5,7-diamino-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 90176432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).