2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate

C7H13N5O6 — CID 139055557

IUPAC2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate
SMILESCn1c(NCC(=O)O)nc(N)c(N=O)c1=O.O.O
InChIInChI=1S/C7H9N5O4.2H2O/c1-12-6(15)4(11-16)5(8)10-7(12)9-2-3(13)14;;/h2,8H2,1H3,(H,9,10)(H,13,14);2*1H2
InChIKeyPANRGLJCVQQWAZ-UHFFFAOYSA-N
MW263.21 g/mol
LogP-2.39
Rot. Bonds4

About 2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate

2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate (PubChem CID 139055557) has the molecular formula C7H13N5O6 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate.

Molecular Properties

Compound Name2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate
PubChem CID139055557
Molecular FormulaC7H13N5O6
Molecular Weight263.21 g/mol
Exact Mass263.09
IUPAC Name2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate
SMILESCn1c(NCC(=O)O)nc(N)c(N=O)c1=O.O.O
InChIInChI=1S/C7H9N5O4.2H2O/c1-12-6(15)4(11-16)5(8)10-7(12)9-2-3(13)14;;/h2,8H2,1H3,(H,9,10)(H,13,14);2*1H2
InChIKeyPANRGLJCVQQWAZ-UHFFFAOYSA-N
XLogP-2.39
TPSA202.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 5-2.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate?
The IUPAC name of 2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate (CID 139055557) is 2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate.
What is the SMILES notation for 2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate?
The canonical SMILES for 2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate is Cn1c(NCC(=O)O)nc(N)c(N=O)c1=O.O.O.
What is the InChIKey of 2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate?
The InChIKey is PANRGLJCVQQWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O4.2H2O/c1-12-6(15)4(11-16)5(8)10-7(12)9-2-3(13)14;;/h2,8H2,1H3,(H,9,10)(H,13,14);2*1H2.
What are the key properties of 2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate?
2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate has a molecular weight of 263.21 g/mol, XLogP of -2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]acetic acid;dihydrate is sourced from PubChem (CID 139055557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).