9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine

C20H35N8O3P — CID 71585041

IUPAC9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine
SMILESCC(C)NP(=O)(NC(C)C)OC[C@H]1CC[C@@H](n2cnc3c(N4CCCC4)nc(N)nc32)O1
InChIInChI=1S/C20H35N8O3P/c1-13(2)25-32(29,26-14(3)4)30-11-15-7-8-16(31-15)28-12-22-17-18(27-9-5-6-10-27)23-20(21)24-19(17)28/h12-16H,5-11H2,1-4H3,(H2,21,23,24)(H2,25,26,29)/t15-,16+/m1/s1
InChIKeyIBTYLEDNCAIPIU-CVEARBPZSA-N
MW466.53 g/mol
LogP2.81
Rot. Bonds9

About 9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine

9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine (PubChem CID 71585041) has the molecular formula C20H35N8O3P and a molecular weight of 466.53 g/mol. Its IUPAC name is 9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine.

Molecular Properties

Compound Name9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine
PubChem CID71585041
Molecular FormulaC20H35N8O3P
Molecular Weight466.53 g/mol
Exact Mass466.26
IUPAC Name9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine
SMILESCC(C)NP(=O)(NC(C)C)OC[C@H]1CC[C@@H](n2cnc3c(N4CCCC4)nc(N)nc32)O1
InChIInChI=1S/C20H35N8O3P/c1-13(2)25-32(29,26-14(3)4)30-11-15-7-8-16(31-15)28-12-22-17-18(27-9-5-6-10-27)23-20(21)24-19(17)28/h12-16H,5-11H2,1-4H3,(H2,21,23,24)(H2,25,26,29)/t15-,16+/m1/s1
InChIKeyIBTYLEDNCAIPIU-CVEARBPZSA-N
XLogP2.81
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate
CID 143911826
2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate
CID 141375704
[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
CID 143911841
ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 58455387
propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166711841
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;ethane
CID 169190106
ethyl (2S)-2-[[[(2R)-5-(2-amino-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate
CID 173476382
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
CID 54006946
ethyl 2-[[[6-(2-amino-6-morpholin-4-ylpurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate
CID 123411404
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 66576577

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine?
The IUPAC name of 9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine (CID 71585041) is 9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine.
What is the SMILES notation for 9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine?
The canonical SMILES for 9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine is CC(C)NP(=O)(NC(C)C)OC[C@H]1CC[C@@H](n2cnc3c(N4CCCC4)nc(N)nc32)O1.
What is the InChIKey of 9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine?
The InChIKey is IBTYLEDNCAIPIU-CVEARBPZSA-N. The full InChI is InChI=1S/C20H35N8O3P/c1-13(2)25-32(29,26-14(3)4)30-11-15-7-8-16(31-15)28-12-22-17-18(27-9-5-6-10-27)23-20(21)24-19(17)28/h12-16H,5-11H2,1-4H3,(H2,21,23,24)(H2,25,26,29)/t15-,16+/m1/s1.
What are the key properties of 9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine?
9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine has a molecular weight of 466.53 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine is sourced from PubChem (CID 71585041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).