[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate

C60H62N9O20P — CID 11389252

IUPAC[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate
SMILESCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OCO[C@@H]32)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COC)[C@@H]1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C60H62N9O20P/c1-76-28-40-47(87-60(35-14-10-7-11-15-35,36-16-20-38(78-3)21-17-36)37-18-22-39(79-4)23-19-37)51(57(84-40)68-27-25-44(71)65-59(68)74)89-90(75,88-48-41(29-77-2)85-55(49(48)80-5)67-26-24-43(70)64-58(67)73)83-30-42-46-50(82-33-81-46)56(86-42)69-32-63-45-52(61-31-62-53(45)69)66-54(72)34-12-8-6-9-13-34/h6-27,31-32,40-42,46-51,55-57H,28-30,33H2,1-5H3,(H,64,70,73)(H,65,71,74)(H,61,62,66,72)/t40-,41-,42-,46-,47-,48-,49-,50-,51-,55-,56-,57-,90?/m1/s1
InChIKeyDLCQJBNIEPIGBE-WNFAIPMVSA-N
MW1260.17 g/mol
LogP4.21
Rot. Bonds24

About [(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate

[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate (PubChem CID 11389252) has the molecular formula C60H62N9O20P and a molecular weight of 1260.17 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate
PubChem CID11389252
Molecular FormulaC60H62N9O20P
Molecular Weight1260.17 g/mol
Exact Mass1259.38
IUPAC Name[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate
SMILESCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OCO[C@@H]32)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COC)[C@@H]1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C60H62N9O20P/c1-76-28-40-47(87-60(35-14-10-7-11-15-35,36-16-20-38(78-3)21-17-36)37-18-22-39(79-4)23-19-37)51(57(84-40)68-27-25-44(71)65-59(68)74)89-90(75,88-48-41(29-77-2)85-55(49(48)80-5)67-26-24-43(70)64-58(67)73)83-30-42-46-50(82-33-81-46)56(86-42)69-32-63-45-52(61-31-62-53(45)69)66-54(72)34-12-8-6-9-13-34/h6-27,31-32,40-42,46-51,55-57H,28-30,33H2,1-5H3,(H,64,70,73)(H,65,71,74)(H,61,62,66,72)/t40-,41-,42-,46-,47-,48-,49-,50-,51-,55-,56-,57-,90?/m1/s1
InChIKeyDLCQJBNIEPIGBE-WNFAIPMVSA-N
XLogP4.21
TPSA328.71 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.17
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate with MolForge

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Related Compounds

N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 158619840
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate
CID 10898411
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
CID 153434515
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
CID 159129860
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] 2-cyanoethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 101498077
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[(4-chlorophenoxy)-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 102269046
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate (CID 11389252) is [(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate is COC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OCO[C@@H]32)O[C@H]2[C@@H](OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COC)[C@@H]1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate?
The InChIKey is DLCQJBNIEPIGBE-WNFAIPMVSA-N. The full InChI is InChI=1S/C60H62N9O20P/c1-76-28-40-47(87-60(35-14-10-7-11-15-35,36-16-20-38(78-3)21-17-36)37-18-22-39(79-4)23-19-37)51(57(84-40)68-27-25-44(71)65-59(68)74)89-90(75,88-48-41(29-77-2)85-55(49(48)80-5)67-26-24-43(70)64-58(67)73)83-30-42-46-50(82-33-81-46)56(86-42)69-32-63-45-52(61-31-62-53(45)69)66-54(72)34-12-8-6-9-13-34/h6-27,31-32,40-42,46-51,55-57H,28-30,33H2,1-5H3,(H,64,70,73)(H,65,71,74)(H,61,62,66,72)/t40-,41-,42-,46-,47-,48-,49-,50-,51-,55-,56-,57-,90?/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate?
[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate has a molecular weight of 1260.17 g/mol, XLogP of 4.21, 24 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2,4-dioxopyrimidin-1-yl)-5-(methoxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl] phosphate is sourced from PubChem (CID 11389252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).