6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol

C33H40N10O8 — CID 160744601

IUPAC6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CO)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(CO)c3)c2n1
InChIInChI=1S/C17H21N5O4.C16H19N5O4/c1-24-6-7-26-16-20-14(18)13-15(21-16)22(17(19-13)25-2)9-11-4-3-5-12(8-11)10-23;1-24-5-6-25-15-19-13(17)12-14(20-15)21(16(23)18-12)8-10-3-2-4-11(7-10)9-22/h3-5,8,23H,6-7,9-10H2,1-2H3,(H2,18,20,21);2-4,7,22H,5-6,8-9H2,1H3,(H,18,23)(H2,17,19,20)
InChIKeyRWAOPQDBDGCYJF-UHFFFAOYSA-N
MW704.74 g/mol
LogP1.25
Rot. Bonds15

About 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol

6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol (PubChem CID 160744601) has the molecular formula C33H40N10O8 and a molecular weight of 704.74 g/mol. Its IUPAC name is 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol
PubChem CID160744601
Molecular FormulaC33H40N10O8
Molecular Weight704.74 g/mol
Exact Mass704.30
IUPAC Name6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CO)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(CO)c3)c2n1
InChIInChI=1S/C17H21N5O4.C16H19N5O4/c1-24-6-7-26-16-20-14(18)13-15(21-16)22(17(19-13)25-2)9-11-4-3-5-12(8-11)10-23;1-24-5-6-25-15-19-13(17)12-14(20-15)21(16(23)18-12)8-10-3-2-4-11(7-10)9-22/h3-5,8,23H,6-7,9-10H2,1-2H3,(H2,18,20,21);2-4,7,22H,5-6,8-9H2,1H3,(H,18,23)(H2,17,19,20)
InChIKeyRWAOPQDBDGCYJF-UHFFFAOYSA-N
XLogP1.25
TPSA245.82 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.74
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol?
The IUPAC name of 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol (CID 160744601) is 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol.
What is the SMILES notation for 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol?
The canonical SMILES for 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol is COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CO)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(CO)c3)c2n1.
What is the InChIKey of 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol?
The InChIKey is RWAOPQDBDGCYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4.C16H19N5O4/c1-24-6-7-26-16-20-14(18)13-15(21-16)22(17(19-13)25-2)9-11-4-3-5-12(8-11)10-23;1-24-5-6-25-15-19-13(17)12-14(20-15)21(16(23)18-12)8-10-3-2-4-11(7-10)9-22/h3-5,8,23H,6-7,9-10H2,1-2H3,(H2,18,20,21);2-4,7,22H,5-6,8-9H2,1H3,(H,18,23)(H2,17,19,20).
What are the key properties of 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol?
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol has a molecular weight of 704.74 g/mol, XLogP of 1.25, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol is sourced from PubChem (CID 160744601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).