8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol

C29H32N5O7P — CID 143914923

IUPAC8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol
SMILESCOC=O.Cc1cccc2c1OPOC2.O[C@@H]1COC[C@@H]1O.c1ccc2c(Nc3ncnc4nc[nH]c34)cccc2c1
InChIInChI=1S/C15H11N5.C8H9O2P.C4H8O3.C2H4O2/c1-2-6-11-10(4-1)5-3-7-12(11)20-15-13-14(17-8-16-13)18-9-19-15;1-6-3-2-4-7-5-9-11-10-8(6)7;5-3-1-7-2-4(3)6;1-4-2-3/h1-9H,(H2,16,17,18,19,20);2-4,11H,5H2,1H3;3-6H,1-2H2;2H,1H3/t;;3-,4+;
InChIKeyJEDKLOWESUCDQR-CSGCHXGXSA-N
MW593.58 g/mol
LogP4.19
Rot. Bonds3

About 8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol

8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol (PubChem CID 143914923) has the molecular formula C29H32N5O7P and a molecular weight of 593.58 g/mol. Its IUPAC name is 8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol.

Molecular Properties

Compound Name8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol
PubChem CID143914923
Molecular FormulaC29H32N5O7P
Molecular Weight593.58 g/mol
Exact Mass593.20
IUPAC Name8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol
SMILESCOC=O.Cc1cccc2c1OPOC2.O[C@@H]1COC[C@@H]1O.c1ccc2c(Nc3ncnc4nc[nH]c34)cccc2c1
InChIInChI=1S/C15H11N5.C8H9O2P.C4H8O3.C2H4O2/c1-2-6-11-10(4-1)5-3-7-12(11)20-15-13-14(17-8-16-13)18-9-19-15;1-6-3-2-4-7-5-9-11-10-8(6)7;5-3-1-7-2-4(3)6;1-4-2-3/h1-9H,(H2,16,17,18,19,20);2-4,11H,5H2,1H3;3-6H,1-2H2;2H,1H3/t;;3-,4+;
InChIKeyJEDKLOWESUCDQR-CSGCHXGXSA-N
XLogP4.19
TPSA160.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol?
The IUPAC name of 8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol (CID 143914923) is 8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol.
What is the SMILES notation for 8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol?
The canonical SMILES for 8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol is COC=O.Cc1cccc2c1OPOC2.O[C@@H]1COC[C@@H]1O.c1ccc2c(Nc3ncnc4nc[nH]c34)cccc2c1.
What is the InChIKey of 8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol?
The InChIKey is JEDKLOWESUCDQR-CSGCHXGXSA-N. The full InChI is InChI=1S/C15H11N5.C8H9O2P.C4H8O3.C2H4O2/c1-2-6-11-10(4-1)5-3-7-12(11)20-15-13-14(17-8-16-13)18-9-19-15;1-6-3-2-4-7-5-9-11-10-8(6)7;5-3-1-7-2-4(3)6;1-4-2-3/h1-9H,(H2,16,17,18,19,20);2-4,11H,5H2,1H3;3-6H,1-2H2;2H,1H3/t;;3-,4+;.
What are the key properties of 8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol?
8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol has a molecular weight of 593.58 g/mol, XLogP of 4.19, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4H-1,3,2-benzodioxaphosphinine;methyl formate;N-naphthalen-1-yl-7H-purin-6-amine;(3R,4S)-oxolane-3,4-diol is sourced from PubChem (CID 143914923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).