1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione

C11H17N3O4 — CID 110158163

IUPAC1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2CC[C@@H](N)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-5-4-14(11(18)13-10(5)17)7-3-2-6(12)8(15)9(7)16/h4,6-9,15-16H,2-3,12H2,1H3,(H,13,17,18)/t6-,7-,8-,9+/m1/s1
InChIKeyQIXLSCWKWZIKNW-BGZDPUMWSA-N
MW255.27 g/mol
LogP-1.77
Rot. Bonds1

About 1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione

1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione (PubChem CID 110158163) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione
PubChem CID110158163
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2CC[C@@H](N)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-5-4-14(11(18)13-10(5)17)7-3-2-6(12)8(15)9(7)16/h4,6-9,15-16H,2-3,12H2,1H3,(H,13,17,18)/t6-,7-,8-,9+/m1/s1
InChIKeyQIXLSCWKWZIKNW-BGZDPUMWSA-N
XLogP-1.77
TPSA121.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione (CID 110158163) is 1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2CC[C@@H](N)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QIXLSCWKWZIKNW-BGZDPUMWSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-5-4-14(11(18)13-10(5)17)7-3-2-6(12)8(15)9(7)16/h4,6-9,15-16H,2-3,12H2,1H3,(H,13,17,18)/t6-,7-,8-,9+/m1/s1.
What are the key properties of 1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione?
1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 255.27 g/mol, XLogP of -1.77, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4R)-4-amino-2,3-dihydroxycyclohexyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 110158163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).