[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate

C23H30N5O8P — CID 167649906

IUPAC[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate
SMILESCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OC(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C23H30N5O8P/c1-10-11(2)13(4)16(14(5)12(10)3)23(30)36-19-15(7-34-37(31,32)33-6)35-22(18(19)29)28-9-27-17-20(24)25-8-26-21(17)28/h8-9,15,18-19,22,29H,7H2,1-6H3,(H,31,32)(H2,24,25,26)/t15-,18?,19+,22-/m1/s1
InChIKeyVTPORIYSATUQND-KBAATXCXSA-N
MW535.49 g/mol
LogP2.20
Rot. Bonds7

About [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate (PubChem CID 167649906) has the molecular formula C23H30N5O8P and a molecular weight of 535.49 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate
PubChem CID167649906
Molecular FormulaC23H30N5O8P
Molecular Weight535.49 g/mol
Exact Mass535.18
IUPAC Name[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate
SMILESCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OC(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C23H30N5O8P/c1-10-11(2)13(4)16(14(5)12(10)3)23(30)36-19-15(7-34-37(31,32)33-6)35-22(18(19)29)28-9-27-17-20(24)25-8-26-21(17)28/h8-9,15,18-19,22,29H,7H2,1-6H3,(H,31,32)(H2,24,25,26)/t15-,18?,19+,22-/m1/s1
InChIKeyVTPORIYSATUQND-KBAATXCXSA-N
XLogP2.20
TPSA181.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate
CID 158647942
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate
CID 54046440
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 155792881
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 14054623
[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid
CID 156580559
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] ethyl hydrogen phosphate
CID 102511265
[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate
CID 53462149
[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
CID 3266378
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 70794656
CID 172640163
CID 172640163

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate?
The IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate (CID 167649906) is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate.
What is the SMILES notation for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate?
The canonical SMILES for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate is COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OC(=O)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate?
The InChIKey is VTPORIYSATUQND-KBAATXCXSA-N. The full InChI is InChI=1S/C23H30N5O8P/c1-10-11(2)13(4)16(14(5)12(10)3)23(30)36-19-15(7-34-37(31,32)33-6)35-22(18(19)29)28-9-27-17-20(24)25-8-26-21(17)28/h8-9,15,18-19,22,29H,7H2,1-6H3,(H,31,32)(H2,24,25,26)/t15-,18?,19+,22-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate?
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate has a molecular weight of 535.49 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate is sourced from PubChem (CID 167649906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).