CID 156588422

C9H12ClN3O4 — CID 156588422

IUPAC—
SMILESCl.Nc1ccn([C]2C[C](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C9H11N3O4.ClH/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,6,13-14H,3-4H2,(H2,10,11,15);1H/t6-;/m1./s1
InChIKeyXPMNNPYYNAQVKN-FYZOBXCZSA-N
MW261.66 g/mol
LogP-0.73
Rot. Bonds2

About CID 156588422

CID 156588422 (PubChem CID 156588422) has the molecular formula C9H12ClN3O4 and a molecular weight of 261.66 g/mol.

Molecular Properties

Compound NameCID 156588422
PubChem CID156588422
Molecular FormulaC9H12ClN3O4
Molecular Weight261.66 g/mol
Exact Mass261.05
IUPAC Name—
SMILESCl.Nc1ccn([C]2C[C](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C9H11N3O4.ClH/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,6,13-14H,3-4H2,(H2,10,11,15);1H/t6-;/m1./s1
InChIKeyXPMNNPYYNAQVKN-FYZOBXCZSA-N
XLogP-0.73
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one
CID 53250463
4-amino-1-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrimidin-2-one
CID 53250459
4-amino-1-[(2S,3S)-4-amino-2-fluoro-3-hydroxy-2-(hydroxymethyl)-3H-furan-5-yl]pyrimidin-2-one
CID 90254350
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one
CID 172696809
bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
CID 67722421
4-amino-1-[(3S,6S)-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyrimidin-2-one
CID 10751559
4-amino-1-[(1S,2R,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 10878776
4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 142192944
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353

Frequently Asked Questions

What is the IUPAC name of CID 156588422?
The IUPAC name of CID 156588422 (CID 156588422) is not available.
What is the SMILES notation for CID 156588422?
The canonical SMILES for CID 156588422 is Cl.Nc1ccn([C]2C[C](O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of CID 156588422?
The InChIKey is XPMNNPYYNAQVKN-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H11N3O4.ClH/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,6,13-14H,3-4H2,(H2,10,11,15);1H/t6-;/m1./s1.
What are the key properties of CID 156588422?
CID 156588422 has a molecular weight of 261.66 g/mol, XLogP of -0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156588422 is sourced from PubChem (CID 156588422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).