N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

C24H27ClFN6O6P — CID 155624172

IUPACN'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESC=C1C(n2cnc3c(=O)[nH]c(/N=C/N(C)C)nc32)C[C@H](O)[C@H]1CO[P@]1(=O)OCC[C@H](c2cc(Cl)ccc2F)O1
InChIInChI=1S/C24H27ClFN6O6P/c1-13-16(10-37-39(35)36-7-6-20(38-39)15-8-14(25)4-5-17(15)26)19(33)9-18(13)32-12-27-21-22(32)29-24(30-23(21)34)28-11-31(2)3/h4-5,8,11-12,16,18-20,33H,1,6-7,9-10H2,2-3H3,(H,29,30,34)/b28-11+/t16-,18?,19-,20+,39-/m0/s1
InChIKeyPIHNDEXWFLZGAG-HMHJEPGJSA-N
MW580.94 g/mol
LogP3.91
Rot. Bonds7

About N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 155624172) has the molecular formula C24H27ClFN6O6P and a molecular weight of 580.94 g/mol. Its IUPAC name is N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID155624172
Molecular FormulaC24H27ClFN6O6P
Molecular Weight580.94 g/mol
Exact Mass580.14
IUPAC NameN'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESC=C1C(n2cnc3c(=O)[nH]c(/N=C/N(C)C)nc32)C[C@H](O)[C@H]1CO[P@]1(=O)OCC[C@H](c2cc(Cl)ccc2F)O1
InChIInChI=1S/C24H27ClFN6O6P/c1-13-16(10-37-39(35)36-7-6-20(38-39)15-8-14(25)4-5-17(15)26)19(33)9-18(13)32-12-27-21-22(32)29-24(30-23(21)34)28-11-31(2)3/h4-5,8,11-12,16,18-20,33H,1,6-7,9-10H2,2-3H3,(H,29,30,34)/b28-11+/t16-,18?,19-,20+,39-/m0/s1
InChIKeyPIHNDEXWFLZGAG-HMHJEPGJSA-N
XLogP3.91
TPSA144.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.94
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide with MolForge

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Related Compounds

2-amino-9-[(1S,3R,4S)-3-[[(2S,4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-1H-purin-6-one
CID 155174013
[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] propan-2-yl carbonate
CID 155174053
[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate
CID 155624171
2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one
CID 155624179
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylideneamino)-1H-purin-6-one
CID 137160205
N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 159891590
N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177465625
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
CID 137160203
2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one
CID 136950687
N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135474791
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one
CID 136627844
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (CID 155624172) is N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is C=C1C(n2cnc3c(=O)[nH]c(/N=C/N(C)C)nc32)C[C@H](O)[C@H]1CO[P@]1(=O)OCC[C@H](c2cc(Cl)ccc2F)O1.
What is the InChIKey of N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is PIHNDEXWFLZGAG-HMHJEPGJSA-N. The full InChI is InChI=1S/C24H27ClFN6O6P/c1-13-16(10-37-39(35)36-7-6-20(38-39)15-8-14(25)4-5-17(15)26)19(33)9-18(13)32-12-27-21-22(32)29-24(30-23(21)34)28-11-31(2)3/h4-5,8,11-12,16,18-20,33H,1,6-7,9-10H2,2-3H3,(H,29,30,34)/b28-11+/t16-,18?,19-,20+,39-/m0/s1.
What are the key properties of N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 580.94 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 155624172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).