[[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid

C24H34ClN5O9P2 — CID 155444477

IUPAC[[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccc(C(C)(C)C)cc3)nc(Cl)nc21
InChIInChI=1S/C24H34ClN5O9P2/c1-5-15(11-39-41(37,38)13-40(34,35)36)18(31)19(32)22(33)30-12-27-17-20(28-23(25)29-21(17)30)26-10-14-6-8-16(9-7-14)24(2,3)4/h5-9,12,18-19,22,31-33H,10-11,13H2,1-4H3,(H,37,38)(H,26,28,29)(H2,34,35,36)/b15-5-/t18-,19-,22-/m1/s1
InChIKeyJIEHXFJRHXYMHJ-LXPUYQMXSA-N
MW633.96 g/mol
LogP2.89
Rot. Bonds12

About [[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444477) has the molecular formula C24H34ClN5O9P2 and a molecular weight of 633.96 g/mol. Its IUPAC name is [[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155444477
Molecular FormulaC24H34ClN5O9P2
Molecular Weight633.96 g/mol
Exact Mass633.15
IUPAC Name[[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccc(C(C)(C)C)cc3)nc(Cl)nc21
InChIInChI=1S/C24H34ClN5O9P2/c1-5-15(11-39-41(37,38)13-40(34,35)36)18(31)19(32)22(33)30-12-27-17-20(28-23(25)29-21(17)30)26-10-14-6-8-16(9-7-14)24(2,3)4/h5-9,12,18-19,22,31-33H,10-11,13H2,1-4H3,(H,37,38)(H,26,28,29)(H2,34,35,36)/b15-5-/t18-,19-,22-/m1/s1
InChIKeyJIEHXFJRHXYMHJ-LXPUYQMXSA-N
XLogP2.89
TPSA220.38 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.96
LogP ≤ 52.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444481
[[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441347
[[(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,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441500
[[(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
[[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444319
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(4-methylphenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139482006
[[(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
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
[1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205854
[[(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

Frequently Asked Questions

What is the IUPAC name of [[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(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) is [[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid is C/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccc(C(C)(C)C)cc3)nc(Cl)nc21.
What is the InChIKey of [[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is JIEHXFJRHXYMHJ-LXPUYQMXSA-N. The full InChI is InChI=1S/C24H34ClN5O9P2/c1-5-15(11-39-41(37,38)13-40(34,35)36)18(31)19(32)22(33)30-12-27-17-20(28-23(25)29-21(17)30)26-10-14-6-8-16(9-7-14)24(2,3)4/h5-9,12,18-19,22,31-33H,10-11,13H2,1-4H3,(H,37,38)(H,26,28,29)(H2,34,35,36)/b15-5-/t18-,19-,22-/m1/s1.
What are the key properties of [[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 633.96 g/mol, XLogP of 2.89, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).