5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride

C9H17ClN4O6 — CID 146026065

IUPAC5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride
SMILESCl.Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H16N4O6.ClH/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14;/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19);1H/t3-,4+,6-;/m0./s1
InChIKeyVGAFXPBLNINPEY-ZUOBHZEMSA-N
MW312.71 g/mol
LogP-3.45
Rot. Bonds6

About 5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride

5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride (PubChem CID 146026065) has the molecular formula C9H17ClN4O6 and a molecular weight of 312.71 g/mol. Its IUPAC name is 5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride
PubChem CID146026065
Molecular FormulaC9H17ClN4O6
Molecular Weight312.71 g/mol
Exact Mass312.08
IUPAC Name5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride
SMILESCl.Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H16N4O6.ClH/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14;/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19);1H/t3-,4+,6-;/m0./s1
InChIKeyVGAFXPBLNINPEY-ZUOBHZEMSA-N
XLogP-3.45
TPSA184.69 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.71
LogP ≤ 5-3.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride (CID 146026065) is 5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride is Cl.Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride?
The InChIKey is VGAFXPBLNINPEY-ZUOBHZEMSA-N. The full InChI is InChI=1S/C9H16N4O6.ClH/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14;/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19);1H/t3-,4+,6-;/m0./s1.
What are the key properties of 5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride?
5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride has a molecular weight of 312.71 g/mol, XLogP of -3.45, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 146026065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).