tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane

C9H13Li4N5O9P2 — CID 173301328

IUPACtetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
SMILESNc1nc2c(ncn2COCCO)c(=O)[nH]1.O=P([O-])([O-])CP(=O)([O-])[O-].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C8H11N5O3.CH6O6P2.4Li/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;2-8(3,4)1-9(5,6)7;;;;/h3,14H,1-2,4H2,(H3,9,11,12,15);1H2,(H2,2,3,4)(H2,5,6,7);;;;/q;;4*+1/p-4
InChIKeyBKMLYJKYFVMITQ-UHFFFAOYSA-J
MW424.94 g/mol
LogP-16.54
Rot. Bonds6

About tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane

tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane (PubChem CID 173301328) has the molecular formula C9H13Li4N5O9P2 and a molecular weight of 424.94 g/mol. Its IUPAC name is tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane.

Molecular Properties

Compound Nametetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
PubChem CID173301328
Molecular FormulaC9H13Li4N5O9P2
Molecular Weight424.94 g/mol
Exact Mass425.08
IUPAC Nametetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
SMILESNc1nc2c(ncn2COCCO)c(=O)[nH]1.O=P([O-])([O-])CP(=O)([O-])[O-].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C8H11N5O3.CH6O6P2.4Li/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;2-8(3,4)1-9(5,6)7;;;;/h3,14H,1-2,4H2,(H3,9,11,12,15);1H2,(H2,2,3,4)(H2,5,6,7);;;;/q;;4*+1/p-4
InChIKeyBKMLYJKYFVMITQ-UHFFFAOYSA-J
XLogP-16.54
TPSA245.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.94
LogP ≤ 5-16.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane with MolForge

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Related Compounds

2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
CID 135763277
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
CID 135675129
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid
CID 142625056
2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
CID 173361717
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
[2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid
CID 70980906

Frequently Asked Questions

What is the IUPAC name of tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane?
The IUPAC name of tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane (CID 173301328) is tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane.
What is the SMILES notation for tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane?
The canonical SMILES for tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane is Nc1nc2c(ncn2COCCO)c(=O)[nH]1.O=P([O-])([O-])CP(=O)([O-])[O-].[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane?
The InChIKey is BKMLYJKYFVMITQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C8H11N5O3.CH6O6P2.4Li/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;2-8(3,4)1-9(5,6)7;;;;/h3,14H,1-2,4H2,(H3,9,11,12,15);1H2,(H2,2,3,4)(H2,5,6,7);;;;/q;;4*+1/p-4.
What are the key properties of tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane?
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane has a molecular weight of 424.94 g/mol, XLogP of -16.54, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane is sourced from PubChem (CID 173301328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).