N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide

C12H17N3O5 — CID 110153694

IUPACN-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N3O5/c1-6(16)13-7-2-3-8(11(19)10(7)18)15-5-4-9(17)14-12(15)20/h4-5,7-8,10-11,18-19H,2-3H2,1H3,(H,13,16)(H,14,17,20)/t7-,8-,10-,11+/m1/s1
InChIKeyOTADNMIJZXDURE-OYBPUVFXSA-N
MW283.28 g/mol
LogP-1.90
Rot. Bonds2

About N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide

N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide (PubChem CID 110153694) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide
PubChem CID110153694
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC NameN-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N3O5/c1-6(16)13-7-2-3-8(11(19)10(7)18)15-5-4-9(17)14-12(15)20/h4-5,7-8,10-11,18-19H,2-3H2,1H3,(H,13,16)(H,14,17,20)/t7-,8-,10-,11+/m1/s1
InChIKeyOTADNMIJZXDURE-OYBPUVFXSA-N
XLogP-1.90
TPSA124.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide?
The IUPAC name of N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide (CID 110153694) is N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide is CC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide?
The InChIKey is OTADNMIJZXDURE-OYBPUVFXSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6(16)13-7-2-3-8(11(19)10(7)18)15-5-4-9(17)14-12(15)20/h4-5,7-8,10-11,18-19H,2-3H2,1H3,(H,13,16)(H,14,17,20)/t7-,8-,10-,11+/m1/s1.
What are the key properties of N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide?
N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide has a molecular weight of 283.28 g/mol, XLogP of -1.90, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]acetamide is sourced from PubChem (CID 110153694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).