2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid

C15H22N5O6P — CID 156543905

IUPAC2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid
SMILESCC(C)Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COC(C(=O)O)P(O)O)O1
InChIInChI=1S/C15H22N5O6P/c1-8(2)19-12-11-13(17-6-16-12)20(7-18-11)10-4-3-9(26-10)5-25-15(14(21)22)27(23)24/h6-10,15,23-24H,3-5H2,1-2H3,(H,21,22)(H,16,17,19)/t9-,10+,15?/m0/s1
InChIKeyUZRNHCVZOTWOLO-TZPSPIKVSA-N
MW399.34 g/mol
LogP1.05
Rot. Bonds8

About 2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid

2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid (PubChem CID 156543905) has the molecular formula C15H22N5O6P and a molecular weight of 399.34 g/mol. Its IUPAC name is 2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid
PubChem CID156543905
Molecular FormulaC15H22N5O6P
Molecular Weight399.34 g/mol
Exact Mass399.13
IUPAC Name2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid
SMILESCC(C)Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COC(C(=O)O)P(O)O)O1
InChIInChI=1S/C15H22N5O6P/c1-8(2)19-12-11-13(17-6-16-12)20(7-18-11)10-4-3-9(26-10)5-25-15(14(21)22)27(23)24/h6-10,15,23-24H,3-5H2,1-2H3,(H,21,22)(H,16,17,19)/t9-,10+,15?/m0/s1
InChIKeyUZRNHCVZOTWOLO-TZPSPIKVSA-N
XLogP1.05
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,6R)-4-(2-methoxyethyl)-6-[6-(propan-2-ylamino)purin-9-yl]morpholin-2-yl]methanol
CID 46944057
2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol
CID 144952503
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
S-[[5-[6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine
CID 170721866
[(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 101140941
N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 130245060
2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid
CID 143324447
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
[(2R,5R)-5-[6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54592375
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606

Frequently Asked Questions

What is the IUPAC name of 2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid?
The IUPAC name of 2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid (CID 156543905) is 2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid is CC(C)Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COC(C(=O)O)P(O)O)O1.
What is the InChIKey of 2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid?
The InChIKey is UZRNHCVZOTWOLO-TZPSPIKVSA-N. The full InChI is InChI=1S/C15H22N5O6P/c1-8(2)19-12-11-13(17-6-16-12)20(7-18-11)10-4-3-9(26-10)5-25-15(14(21)22)27(23)24/h6-10,15,23-24H,3-5H2,1-2H3,(H,21,22)(H,16,17,19)/t9-,10+,15?/m0/s1.
What are the key properties of 2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid?
2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid has a molecular weight of 399.34 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid is sourced from PubChem (CID 156543905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).