[[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C22H35FN6O8P2 — CID 139571701

IUPAC[[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1OC[C@@](F)(n2cnc3c(NC4CCCC4)nc(CN4CCCCC4)nc32)[C@@H]1O
InChIInChI=1S/C22H35FN6O8P2/c23-22(12-36-16(19(22)30)11-37-39(34,35)14-38(31,32)33)29-13-24-18-20(25-15-6-2-3-7-15)26-17(27-21(18)29)10-28-8-4-1-5-9-28/h13,15-16,19,30H,1-12,14H2,(H,34,35)(H,25,26,27)(H2,31,32,33)/t16-,19-,22-/m1/s1
InChIKeyZHJXKZJZZRJGPG-ZWDAVXSWSA-N
MW592.50 g/mol
LogP1.89
Rot. Bonds10

About [[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 139571701) has the molecular formula C22H35FN6O8P2 and a molecular weight of 592.50 g/mol. Its IUPAC name is [[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID139571701
Molecular FormulaC22H35FN6O8P2
Molecular Weight592.50 g/mol
Exact Mass592.20
IUPAC Name[[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1OC[C@@](F)(n2cnc3c(NC4CCCC4)nc(CN4CCCCC4)nc32)[C@@H]1O
InChIInChI=1S/C22H35FN6O8P2/c23-22(12-36-16(19(22)30)11-37-39(34,35)14-38(31,32)33)29-13-24-18-20(25-15-6-2-3-7-15)26-17(27-21(18)29)10-28-8-4-1-5-9-28/h13,15-16,19,30H,1-12,14H2,(H,34,35)(H,25,26,27)(H2,31,32,33)/t16-,19-,22-/m1/s1
InChIKeyZHJXKZJZZRJGPG-ZWDAVXSWSA-N
XLogP1.89
TPSA192.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.50
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Related Compounds

[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657003
[[(3R,4S,5R)-5-[6-(cyclopentylamino)-2-[hydroxy(oxan-4-yl)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155463633
[(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031380
[[(2R,3S,4R,5R)-5-[[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167191354
[[(3R,4R,5R,6R)-6-[6-chloro-4-(cyclopentylamino)imidazo[4,5-c]pyridin-1-yl]-4,5-dihydroxyoxan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139481662
[[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444353
(2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 139571765
[[(2R,3R,4S,5R)-5-[2-chloro-6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206140
[[(2R,3R,5R)-5-[6-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153461307
[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139571718
[[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 174176615
propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123378459

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 139571701) is [[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1OC[C@@](F)(n2cnc3c(NC4CCCC4)nc(CN4CCCCC4)nc32)[C@@H]1O.
What is the InChIKey of [[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is ZHJXKZJZZRJGPG-ZWDAVXSWSA-N. The full InChI is InChI=1S/C22H35FN6O8P2/c23-22(12-36-16(19(22)30)11-37-39(34,35)14-38(31,32)33)29-13-24-18-20(25-15-6-2-3-7-15)26-17(27-21(18)29)10-28-8-4-1-5-9-28/h13,15-16,19,30H,1-12,14H2,(H,34,35)(H,25,26,27)(H2,31,32,33)/t16-,19-,22-/m1/s1.
What are the key properties of [[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 592.50 g/mol, XLogP of 1.89, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 139571701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).