[3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate

C11H21N5O9P2 — CID 137037418

IUPAC[3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate
SMILESC=Nc1c(N(C)CC(CO)CCOP(=O)(O)OP(=O)(O)O)nc(N)[nH]c1=O
InChIInChI=1S/C11H21N5O9P2/c1-13-8-9(14-11(12)15-10(8)18)16(2)5-7(6-17)3-4-24-27(22,23)25-26(19,20)21/h7,17H,1,3-6H2,2H3,(H,22,23)(H2,19,20,21)(H3,12,14,15,18)
InChIKeyXZEGNMWVHKIKIO-UHFFFAOYSA-N
MW429.26 g/mol
LogP-0.65
Rot. Bonds11

About [3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate

[3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate (PubChem CID 137037418) has the molecular formula C11H21N5O9P2 and a molecular weight of 429.26 g/mol. Its IUPAC name is [3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate
PubChem CID137037418
Molecular FormulaC11H21N5O9P2
Molecular Weight429.26 g/mol
Exact Mass429.08
IUPAC Name[3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate
SMILESC=Nc1c(N(C)CC(CO)CCOP(=O)(O)OP(=O)(O)O)nc(N)[nH]c1=O
InChIInChI=1S/C11H21N5O9P2/c1-13-8-9(14-11(12)15-10(8)18)16(2)5-7(6-17)3-4-24-27(22,23)25-26(19,20)21/h7,17H,1,3-6H2,2H3,(H,22,23)(H2,19,20,21)(H3,12,14,15,18)
InChIKeyXZEGNMWVHKIKIO-UHFFFAOYSA-N
XLogP-0.65
TPSA220.89 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.26
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one
CID 137129985
2-amino-4-[[(2R)-4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one
CID 148328074
2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid
CID 173012686
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid
CID 173047343

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate?
The IUPAC name of [3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate (CID 137037418) is [3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate.
What is the SMILES notation for [3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate?
The canonical SMILES for [3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate is C=Nc1c(N(C)CC(CO)CCOP(=O)(O)OP(=O)(O)O)nc(N)[nH]c1=O.
What is the InChIKey of [3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate?
The InChIKey is XZEGNMWVHKIKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O9P2/c1-13-8-9(14-11(12)15-10(8)18)16(2)5-7(6-17)3-4-24-27(22,23)25-26(19,20)21/h7,17H,1,3-6H2,2H3,(H,22,23)(H2,19,20,21)(H3,12,14,15,18).
What are the key properties of [3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate?
[3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate has a molecular weight of 429.26 g/mol, XLogP of -0.65, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate is sourced from PubChem (CID 137037418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).