2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione

C12H17N5O5 — CID 135708117

IUPAC2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
SMILESCOCC1OC(n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)CC1OC
InChIInChI=1S/C12H17N5O5/c1-20-4-6-5(21-2)3-7(22-6)17-9-8(14-12(17)19)10(18)16-11(13)15-9/h5-7H,3-4H2,1-2H3,(H,14,19)(H3,13,15,16,18)
InChIKeyMNGUQJTVTJMJNH-UHFFFAOYSA-N
MW311.30 g/mol
LogP-1.06
Rot. Bonds4

About 2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione

2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione (PubChem CID 135708117) has the molecular formula C12H17N5O5 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
PubChem CID135708117
Molecular FormulaC12H17N5O5
Molecular Weight311.30 g/mol
Exact Mass311.12
IUPAC Name2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
SMILESCOCC1OC(n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)CC1OC
InChIInChI=1S/C12H17N5O5/c1-20-4-6-5(21-2)3-7(22-6)17-9-8(14-12(17)19)10(18)16-11(13)15-9/h5-7H,3-4H2,1-2H3,(H,14,19)(H3,13,15,16,18)
InChIKeyMNGUQJTVTJMJNH-UHFFFAOYSA-N
XLogP-1.06
TPSA137.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The IUPAC name of 2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione (CID 135708117) is 2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione.
What is the SMILES notation for 2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The canonical SMILES for 2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione is COCC1OC(n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)CC1OC.
What is the InChIKey of 2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The InChIKey is MNGUQJTVTJMJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O5/c1-20-4-6-5(21-2)3-7(22-6)17-9-8(14-12(17)19)10(18)16-11(13)15-9/h5-7H,3-4H2,1-2H3,(H,14,19)(H3,13,15,16,18).
What are the key properties of 2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione has a molecular weight of 311.30 g/mol, XLogP of -1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 135708117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).