[[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid

C17H27ClFN5O8P2 — CID 155444353

IUPAC[[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCO[C@H]([C@@H](COP(=O)(O)CP(=O)(O)O)OC)[C@H](F)n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C17H27ClFN5O8P2/c1-30-11(7-32-34(28,29)9-33(25,26)27)13(31-2)14(19)24-8-20-12-15(21-10-5-3-4-6-10)22-17(18)23-16(12)24/h8,10-11,13-14H,3-7,9H2,1-2H3,(H,28,29)(H,21,22,23)(H2,25,26,27)/t11-,13-,14-/m1/s1
InChIKeyHFCBAHGNVQNSGG-MRVWCRGKSA-N
MW545.83 g/mol
LogP2.67
Rot. Bonds12

About [[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444353) has the molecular formula C17H27ClFN5O8P2 and a molecular weight of 545.83 g/mol. Its IUPAC name is [[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155444353
Molecular FormulaC17H27ClFN5O8P2
Molecular Weight545.83 g/mol
Exact Mass545.10
IUPAC Name[[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCO[C@H]([C@@H](COP(=O)(O)CP(=O)(O)O)OC)[C@H](F)n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C17H27ClFN5O8P2/c1-30-11(7-32-34(28,29)9-33(25,26)27)13(31-2)14(19)24-8-20-12-15(21-10-5-3-4-6-10)22-17(18)23-16(12)24/h8,10-11,13-14H,3-7,9H2,1-2H3,(H,28,29)(H,21,22,23)(H2,25,26,27)/t11-,13-,14-/m1/s1
InChIKeyHFCBAHGNVQNSGG-MRVWCRGKSA-N
XLogP2.67
TPSA178.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.83
LogP ≤ 52.67
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

[[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444358
[[(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
[[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444316
bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid
CID 130441477
[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 157258045
[[(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,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441347
[[(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,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
bis(methoxycarbonyloxy)methoxy-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid
CID 153325489
[[(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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 155444353) is [[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid is CO[C@H]([C@@H](COP(=O)(O)CP(=O)(O)O)OC)[C@H](F)n1cnc2c(NC3CCCC3)nc(Cl)nc21.
What is the InChIKey of [[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is HFCBAHGNVQNSGG-MRVWCRGKSA-N. The full InChI is InChI=1S/C17H27ClFN5O8P2/c1-30-11(7-32-34(28,29)9-33(25,26)27)13(31-2)14(19)24-8-20-12-15(21-10-5-3-4-6-10)22-17(18)23-16(12)24/h8,10-11,13-14H,3-7,9H2,1-2H3,(H,28,29)(H,21,22,23)(H2,25,26,27)/t11-,13-,14-/m1/s1.
What are the key properties of [[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 545.83 g/mol, XLogP of 2.67, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).