[[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid

C20H29F4N5O8P2 — CID 155444316

IUPAC[[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)[C@@H](O)n1cnc2c(NC3CCCC3)nc(C(F)(F)F)nc21
InChIInChI=1S/C20H29F4N5O8P2/c1-2-5-11(8-37-39(35,36)10-38(32,33)34)15(30)13(21)18(31)29-9-25-14-16(26-12-6-3-4-7-12)27-19(20(22,23)24)28-17(14)29/h5,9,12-13,15,18,30-31H,2-4,6-8,10H2,1H3,(H,35,36)(H,26,27,28)(H2,32,33,34)/b11-5-/t13-,15+,18+/m0/s1
InChIKeyUNNACPICMLAYKL-DJOYAFMISA-N
MW605.42 g/mol
LogP3.06
Rot. Bonds12

About [[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444316) has the molecular formula C20H29F4N5O8P2 and a molecular weight of 605.42 g/mol. Its IUPAC name is [[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155444316
Molecular FormulaC20H29F4N5O8P2
Molecular Weight605.42 g/mol
Exact Mass605.14
IUPAC Name[[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)[C@@H](O)n1cnc2c(NC3CCCC3)nc(C(F)(F)F)nc21
InChIInChI=1S/C20H29F4N5O8P2/c1-2-5-11(8-37-39(35,36)10-38(32,33)34)15(30)13(21)18(31)29-9-25-14-16(26-12-6-3-4-7-12)27-19(20(22,23)24)28-17(14)29/h5,9,12-13,15,18,30-31H,2-4,6-8,10H2,1H3,(H,35,36)(H,26,27,28)(H2,32,33,34)/b11-5-/t13-,15+,18+/m0/s1
InChIKeyUNNACPICMLAYKL-DJOYAFMISA-N
XLogP3.06
TPSA200.15 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.42
LogP ≤ 53.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
[[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444519
9-(1-cyclopentylethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine
CID 68524834
[[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444451
[[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444353
[[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444477
[[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444375
[[(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
[[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444481
[[(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,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441347
[[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444326

Frequently Asked Questions

What is the IUPAC name of [[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(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) is [[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid is CC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)[C@@H](O)n1cnc2c(NC3CCCC3)nc(C(F)(F)F)nc21.
What is the InChIKey of [[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is UNNACPICMLAYKL-DJOYAFMISA-N. The full InChI is InChI=1S/C20H29F4N5O8P2/c1-2-5-11(8-37-39(35,36)10-38(32,33)34)15(30)13(21)18(31)29-9-25-14-16(26-12-6-3-4-7-12)27-19(20(22,23)24)28-17(14)29/h5,9,12-13,15,18,30-31H,2-4,6-8,10H2,1H3,(H,35,36)(H,26,27,28)(H2,32,33,34)/b11-5-/t13-,15+,18+/m0/s1.
What are the key properties of [[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 605.42 g/mol, XLogP of 3.06, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).