bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate

C10H14N4O7 — CID 70550921

IUPACbis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate
SMILESO.O=c1[nH]cc(CO)c(=O)[nH]1.O=c1[nH]cc(CO)c(=O)[nH]1
InChIInChI=1S/2C5H6N2O3.H2O/c2*8-2-3-1-6-5(10)7-4(3)9;/h2*1,8H,2H2,(H2,6,7,9,10);1H2
InChIKeyPKRNJWWIXADPAH-UHFFFAOYSA-N
MW302.24 g/mol
LogP-3.71
Rot. Bonds2

About bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate

bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate (PubChem CID 70550921) has the molecular formula C10H14N4O7 and a molecular weight of 302.24 g/mol. Its IUPAC name is bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate.

Molecular Properties

Compound Namebis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate
PubChem CID70550921
Molecular FormulaC10H14N4O7
Molecular Weight302.24 g/mol
Exact Mass302.09
IUPAC Namebis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate
SMILESO.O=c1[nH]cc(CO)c(=O)[nH]1.O=c1[nH]cc(CO)c(=O)[nH]1
InChIInChI=1S/2C5H6N2O3.H2O/c2*8-2-3-1-6-5(10)7-4(3)9;/h2*1,8H,2H2,(H2,6,7,9,10);1H2
InChIKeyPKRNJWWIXADPAH-UHFFFAOYSA-N
XLogP-3.71
TPSA203.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.24
LogP ≤ 5-3.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

5-(Hydroxymethyl)uracil
CID 78168
N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide
CID 71654885
1-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enyl]-5-methyl-pyrimidine-2,4-dione
CID 6474979
1-[(Z)-4-hydroxy-2-(hydroxymethyl)but-2-enyl]-5-methyl-pyrimidine-2,4-dione
CID 6474980
1-(2-Hydroxyethoxymethyl)-5-(hydroxymethyl)pyrimidine-2,4-dione
CID 11680111
5-(3-Hydroxy-propoxymethyl)-1H-pyrimidine-2,4-dione
CID 373126
(E)-3-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]prop-2-enal
CID 44385369
5-Hydroperoxymethyluracil
CID 147534
1-Methyl-5-(hydroxymethyl)uracil
CID 13626447
1-(3-Hydroxypropyl)-5-methylpyrimidine-2,4(1H,3H)-dione
CID 14449531
1-Fluoro-5-(hydroxymethyl)pyrimidine-2,4-dione
CID 122690392
Platinum(2+),4(1H,3H)pyrimidinedione-O4,O5]-
CID 426213

Frequently Asked Questions

What is the IUPAC name of bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate?
The IUPAC name of bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate (CID 70550921) is bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate.
What is the SMILES notation for bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate?
The canonical SMILES for bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate is O.O=c1[nH]cc(CO)c(=O)[nH]1.O=c1[nH]cc(CO)c(=O)[nH]1.
What is the InChIKey of bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate?
The InChIKey is PKRNJWWIXADPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6N2O3.H2O/c2*8-2-3-1-6-5(10)7-4(3)9;/h2*1,8H,2H2,(H2,6,7,9,10);1H2.
What are the key properties of bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate?
bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate has a molecular weight of 302.24 g/mol, XLogP of -3.71, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate is sourced from PubChem (CID 70550921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).