[(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid

C14H18N5O4P — CID 10291546

IUPAC[(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid
SMILESC=C1C[C@@H](P(=O)(O)O)O[C@H]1Cn1cnc2c(C3CC3)nc(N)nc21
InChIInChI=1S/C14H18N5O4P/c1-7-4-10(24(20,21)22)23-9(7)5-19-6-16-12-11(8-2-3-8)17-14(15)18-13(12)19/h6,8-10H,1-5H2,(H2,15,17,18)(H2,20,21,22)/t9-,10+/m0/s1
InChIKeyHKDDBPBREBIIAI-VHSXEESVSA-N
MW351.30 g/mol
LogP1.13
Rot. Bonds4

About [(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid

[(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid (PubChem CID 10291546) has the molecular formula C14H18N5O4P and a molecular weight of 351.30 g/mol. Its IUPAC name is [(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid
PubChem CID10291546
Molecular FormulaC14H18N5O4P
Molecular Weight351.30 g/mol
Exact Mass351.11
IUPAC Name[(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid
SMILESC=C1C[C@@H](P(=O)(O)O)O[C@H]1Cn1cnc2c(C3CC3)nc(N)nc21
InChIInChI=1S/C14H18N5O4P/c1-7-4-10(24(20,21)22)23-9(7)5-19-6-16-12-11(8-2-3-8)17-14(15)18-13(12)19/h6,8-10H,1-5H2,(H2,15,17,18)(H2,20,21,22)/t9-,10+/m0/s1
InChIKeyHKDDBPBREBIIAI-VHSXEESVSA-N
XLogP1.13
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid
CID 10202127
[(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid
CID 70147461
[(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid
CID 70148644
[(1S,2R)-2-[(2,6-diaminopurin-9-yl)methyl]cyclopentyl]methanol
CID 102426371
(2R,3R,4R,5R)-2-(2-amino-6-cyclopropylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 10381382
6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol
CID 161457727
[(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate
CID 90079247
[(1R,3S)-3-[(2,6-diaminopurin-9-yl)methyl]-1,2,2-trimethylcyclopentyl]methanol
CID 15333850
[(1S)-4-(2-amino-6-cyclobutylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 137385142
azanium;[(2S,4S,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-fluorooxolan-2-yl]-hydroxyphosphinate;6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-fluorooxolan-2-yl]methyl]purin-2-amine
CID 161078883
6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine
CID 90869359
9-(cyclopropylmethyl)-6-piperidin-1-ylpurin-2-amine
CID 174450493

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid?
The IUPAC name of [(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid (CID 10291546) is [(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid.
What is the SMILES notation for [(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid?
The canonical SMILES for [(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid is C=C1C[C@@H](P(=O)(O)O)O[C@H]1Cn1cnc2c(C3CC3)nc(N)nc21.
What is the InChIKey of [(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid?
The InChIKey is HKDDBPBREBIIAI-VHSXEESVSA-N. The full InChI is InChI=1S/C14H18N5O4P/c1-7-4-10(24(20,21)22)23-9(7)5-19-6-16-12-11(8-2-3-8)17-14(15)18-13(12)19/h6,8-10H,1-5H2,(H2,15,17,18)(H2,20,21,22)/t9-,10+/m0/s1.
What are the key properties of [(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid?
[(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid has a molecular weight of 351.30 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid is sourced from PubChem (CID 10291546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).