(2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol

C31H31N5O5 — CID 67156831

IUPAC(2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34)/t25?,26-,27-/m1/s1
InChIKeyHOVSZVKDFBLXOB-NODVFIEMSA-N
MW553.62 g/mol
LogP4.08
Rot. Bonds9

About (2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol

(2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol (PubChem CID 67156831) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is (2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
PubChem CID67156831
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Name(2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34)/t25?,26-,27-/m1/s1
InChIKeyHOVSZVKDFBLXOB-NODVFIEMSA-N
XLogP4.08
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?
The IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol (CID 67156831) is (2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol.
What is the SMILES notation for (2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?
The canonical SMILES for (2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?
The InChIKey is HOVSZVKDFBLXOB-NODVFIEMSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34)/t25?,26-,27-/m1/s1.
What are the key properties of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?
(2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol has a molecular weight of 553.62 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol is sourced from PubChem (CID 67156831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).