9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one

C61H91BrCl2N16O12P4 — CID 161169943

IUPAC9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
SMILESC=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](Br)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](C)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](Cl)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](Cl)[C@@H]1O
InChIInChI=1S/C16H25N4O3P.C15H22BrN4O3P.2C15H22ClN4O3P/c1-9-13(21)11(6-7-24(3,4)5)23-16(9)20-8-17-12-14(20)18-10(2)19-15(12)22;3*1-8-18-13-11(14(22)19-8)17-7-20(13)15-10(16)12(21)9(23-15)5-6-24(2,3)4/h8-9,11,13,16,21H,3,6-7H2,1-2,4-5H3,(H,18,19,22);3*7,9-10,12,15,21H,2,5-6H2,1,3-4H3,(H,18,19,22)/t9-,11-,13+,16?;3*9-,10-,12-,15?/m1111/s1
InChIKeyURAWONPXASSENX-AKIBVHNMSA-N
MW1515.20 g/mol
LogP5.76
Rot. Bonds16

About 9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one

9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one (PubChem CID 161169943) has the molecular formula C61H91BrCl2N16O12P4 and a molecular weight of 1515.20 g/mol. Its IUPAC name is 9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
PubChem CID161169943
Molecular FormulaC61H91BrCl2N16O12P4
Molecular Weight1515.20 g/mol
Exact Mass1512.45
IUPAC Name9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
SMILESC=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](Br)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](C)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](Cl)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](Cl)[C@@H]1O
InChIInChI=1S/C16H25N4O3P.C15H22BrN4O3P.2C15H22ClN4O3P/c1-9-13(21)11(6-7-24(3,4)5)23-16(9)20-8-17-12-14(20)18-10(2)19-15(12)22;3*1-8-18-13-11(14(22)19-8)17-7-20(13)15-10(16)12(21)9(23-15)5-6-24(2,3)4/h8-9,11,13,16,21H,3,6-7H2,1-2,4-5H3,(H,18,19,22);3*7,9-10,12,15,21H,2,5-6H2,1,3-4H3,(H,18,19,22)/t9-,11-,13+,16?;3*9-,10-,12-,15?/m1111/s1
InChIKeyURAWONPXASSENX-AKIBVHNMSA-N
XLogP5.76
TPSA372.12 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001515.20
LogP ≤ 55.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one with MolForge

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Related Compounds

9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136509460
9-[(2R,3R,4R,5R)-3-chloro-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one
CID 162077375
(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-fluorooxolan-3-ol;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-iodooxolan-3-ol;(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methyloxolan-3-ol
CID 159203379
2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136504383
2-(dimethylamino)-9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 137213288
2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 136643135
2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol
CID 161247213
2-(butylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R,4R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S,4R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol
CID 161247212
2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136509473
(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol
CID 129128394
9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one
CID 137213287
2-amino-9-[(2R,3S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136597893

Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The IUPAC name of 9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one (CID 161169943) is 9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one.
What is the SMILES notation for 9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The canonical SMILES for 9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one is C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](Br)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](C)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](Cl)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(C)nc32)[C@H](Cl)[C@@H]1O.
What is the InChIKey of 9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The InChIKey is URAWONPXASSENX-AKIBVHNMSA-N. The full InChI is InChI=1S/C16H25N4O3P.C15H22BrN4O3P.2C15H22ClN4O3P/c1-9-13(21)11(6-7-24(3,4)5)23-16(9)20-8-17-12-14(20)18-10(2)19-15(12)22;3*1-8-18-13-11(14(22)19-8)17-7-20(13)15-10(16)12(21)9(23-15)5-6-24(2,3)4/h8-9,11,13,16,21H,3,6-7H2,1-2,4-5H3,(H,18,19,22);3*7,9-10,12,15,21H,2,5-6H2,1,3-4H3,(H,18,19,22)/t9-,11-,13+,16?;3*9-,10-,12-,15?/m1111/s1.
What are the key properties of 9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one?
9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one has a molecular weight of 1515.20 g/mol, XLogP of 5.76, 16 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 161169943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).