(1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C9H16N6O3 — CID 156597623

IUPAC(1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C9H16N6O3/c10-7-13-8(11)15-9(14-7)12-4-1-3(2-16)5(17)6(4)18/h3-6,16-18H,1-2H2,(H5,10,11,12,13,14,15)/t3-,4-,5-,6+/m1/s1
InChIKeyXDLMEEFLNTUZGU-KAZBKCHUSA-N
MW256.27 g/mol
LogP-2.45
Rot. Bonds3

About (1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 156597623) has the molecular formula C9H16N6O3 and a molecular weight of 256.27 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID156597623
Molecular FormulaC9H16N6O3
Molecular Weight256.27 g/mol
Exact Mass256.13
IUPAC Name(1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C9H16N6O3/c10-7-13-8(11)15-9(14-7)12-4-1-3(2-16)5(17)6(4)18/h3-6,16-18H,1-2H2,(H5,10,11,12,13,14,15)/t3-,4-,5-,6+/m1/s1
InChIKeyXDLMEEFLNTUZGU-KAZBKCHUSA-N
XLogP-2.45
TPSA163.43 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.27
LogP ≤ 5-2.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,2S,3R,5R)-3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 59671237
[(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 87160194
(1R,2S,3R,5R)-3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 89678324

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 156597623) is (1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is XDLMEEFLNTUZGU-KAZBKCHUSA-N. The full InChI is InChI=1S/C9H16N6O3/c10-7-13-8(11)15-9(14-7)12-4-1-3(2-16)5(17)6(4)18/h3-6,16-18H,1-2H2,(H5,10,11,12,13,14,15)/t3-,4-,5-,6+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 256.27 g/mol, XLogP of -2.45, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 156597623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).