[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid

C12H21N5O6P2 — CID 135503760

IUPAC[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid
SMILESNc1nc2ncn(CCCCCCP(=O)(O)CP(=O)(O)O)c2c(=O)[nH]1
InChIInChI=1S/C12H21N5O6P2/c13-12-15-10-9(11(18)16-12)17(7-14-10)5-3-1-2-4-6-24(19,20)8-25(21,22)23/h7H,1-6,8H2,(H,19,20)(H2,21,22,23)(H3,13,15,16,18)
InChIKeyLXXLYVIHQJXDSP-UHFFFAOYSA-N
MW393.28 g/mol
LogP0.67
Rot. Bonds9

About [6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid

[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 135503760) has the molecular formula C12H21N5O6P2 and a molecular weight of 393.28 g/mol. Its IUPAC name is [6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid
PubChem CID135503760
Molecular FormulaC12H21N5O6P2
Molecular Weight393.28 g/mol
Exact Mass393.10
IUPAC Name[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid
SMILESNc1nc2ncn(CCCCCCP(=O)(O)CP(=O)(O)O)c2c(=O)[nH]1
InChIInChI=1S/C12H21N5O6P2/c13-12-15-10-9(11(18)16-12)17(7-14-10)5-3-1-2-4-6-24(19,20)8-25(21,22)23/h7H,1-6,8H2,(H,19,20)(H2,21,22,23)(H3,13,15,16,18)
InChIKeyLXXLYVIHQJXDSP-UHFFFAOYSA-N
XLogP0.67
TPSA184.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one
CID 137176217
2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
CID 137211616
methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate
CID 136707556
2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
CID 135488878
methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate
CID 135743909
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910
(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid
CID 135526601
2-amino-7-hydroxy-1H-purin-6-one;hydrobromide
CID 135666783
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one
CID 135474619

Frequently Asked Questions

What is the IUPAC name of [6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid (CID 135503760) is [6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid is Nc1nc2ncn(CCCCCCP(=O)(O)CP(=O)(O)O)c2c(=O)[nH]1.
What is the InChIKey of [6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is LXXLYVIHQJXDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O6P2/c13-12-15-10-9(11(18)16-12)17(7-14-10)5-3-1-2-4-6-24(19,20)8-25(21,22)23/h7H,1-6,8H2,(H,19,20)(H2,21,22,23)(H3,13,15,16,18).
What are the key properties of [6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid?
[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 393.28 g/mol, XLogP of 0.67, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 135503760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).