[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid

C12H16N5O3P — CID 21070159

IUPAC[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid
SMILESC/C(=C/P(=O)(O)O)C1(Cn2cnc3c(N)ncnc32)CC1
InChIInChI=1S/C12H16N5O3P/c1-8(4-21(18,19)20)12(2-3-12)5-17-7-16-9-10(13)14-6-15-11(9)17/h4,6-7H,2-3,5H2,1H3,(H2,13,14,15)(H2,18,19,20)/b8-4-
InChIKeyARHXFHWUGBRYNL-YWEYNIOJSA-N
MW309.27 g/mol
LogP1.27
Rot. Bonds4

About [(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid

[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid (PubChem CID 21070159) has the molecular formula C12H16N5O3P and a molecular weight of 309.27 g/mol. Its IUPAC name is [(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid
PubChem CID21070159
Molecular FormulaC12H16N5O3P
Molecular Weight309.27 g/mol
Exact Mass309.10
IUPAC Name[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid
SMILESC/C(=C/P(=O)(O)O)C1(Cn2cnc3c(N)ncnc32)CC1
InChIInChI=1S/C12H16N5O3P/c1-8(4-21(18,19)20)12(2-3-12)5-17-7-16-9-10(13)14-6-15-11(9)17/h4,6-7H,2-3,5H2,1H3,(H2,13,14,15)(H2,18,19,20)/b8-4-
InChIKeyARHXFHWUGBRYNL-YWEYNIOJSA-N
XLogP1.27
TPSA127.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880418
[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid
CID 67880433
[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 91427047
[(E)-3-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880407
9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine
CID 58777433
(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
CID 71531295
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid
CID 54118181
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid?
The IUPAC name of [(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid (CID 21070159) is [(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid.
What is the SMILES notation for [(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid?
The canonical SMILES for [(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid is C/C(=C/P(=O)(O)O)C1(Cn2cnc3c(N)ncnc32)CC1.
What is the InChIKey of [(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid?
The InChIKey is ARHXFHWUGBRYNL-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H16N5O3P/c1-8(4-21(18,19)20)12(2-3-12)5-17-7-16-9-10(13)14-6-15-11(9)17/h4,6-7H,2-3,5H2,1H3,(H2,13,14,15)(H2,18,19,20)/b8-4-.
What are the key properties of [(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid?
[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid has a molecular weight of 309.27 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid is sourced from PubChem (CID 21070159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).