[(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol

C12H15N5O3 — CID 11482796

IUPAC[(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
SMILESCOc1nc(N)nc2c1ncn2/C=C1\CC1(CO)CO
InChIInChI=1S/C12H15N5O3/c1-20-10-8-9(15-11(13)16-10)17(6-14-8)3-7-2-12(7,4-18)5-19/h3,6,18-19H,2,4-5H2,1H3,(H2,13,15,16)/b7-3+
InChIKeySIPMZEDNTNWSPI-XVNBXDOJSA-N
MW277.28 g/mol
LogP-0.37
Rot. Bonds4

About [(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol

[(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol (PubChem CID 11482796) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is [(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol.

Molecular Properties

Compound Name[(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
PubChem CID11482796
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name[(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
SMILESCOc1nc(N)nc2c1ncn2/C=C1\CC1(CO)CO
InChIInChI=1S/C12H15N5O3/c1-20-10-8-9(15-11(13)16-10)17(6-14-8)3-7-2-12(7,4-18)5-19/h3,6,18-19H,2,4-5H2,1H3,(H2,13,15,16)/b7-3+
InChIKeySIPMZEDNTNWSPI-XVNBXDOJSA-N
XLogP-0.37
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-Propanediol, 2-(2-(2-amino-6-methoxy-9H-purin-9-yl)ethyl)-
CID 515113
[(1S,2Z)-2-[(2-amino-6-propoxy-purin-9-yl)methylene]cyclopropyl]methanol
CID 3006040
[(1S,2Z)-2-[(6-allyloxy-2-amino-purin-9-yl)methylene]cyclopropyl]methanol
CID 3006041
[2-(2-Amino-6-cyclopropylmethoxy-purin-9-ylmethylene)-cyclopropyl]-methanol
CID 3006045
(Z)-2,6-Diamino-9-{[2,2-bis(hydroxymethyl)cyclopropylidene]methyl}purine
CID 3006682
2-Amino-6-ethoxy-9-(4-hydroxy-3-hydroxymethylbut-1-yl)purine
CID 13869774
2-Amino-9-(4-hydroxy-3-hydroxymethylbut-1-yl)-6-isopropoxypurine
CID 13869775
[(1S,2Z)-2-[(2-amino-6-methoxy-purin-9-yl)methylene]cyclopropyl]methanol
CID 3002846
2-[2-(2-Amino-6-butoxypurin-9-yl)ethyl]propane-1,3-diol
CID 13869776
[(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
CID 66561486
[2-(6-Amino-purin-9-ylmethylene)-1-hydroxymethyl-cyclopropyl]-methanol
CID 3006039
[(1S,2Z)-2-[(2-amino-6-pentoxy-purin-9-yl)methylene]cyclopropyl]methanol
CID 3006044

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
The IUPAC name of [(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol (CID 11482796) is [(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol.
What is the SMILES notation for [(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
The canonical SMILES for [(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol is COc1nc(N)nc2c1ncn2/C=C1\CC1(CO)CO.
What is the InChIKey of [(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
The InChIKey is SIPMZEDNTNWSPI-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-20-10-8-9(15-11(13)16-10)17(6-14-8)3-7-2-12(7,4-18)5-19/h3,6,18-19H,2,4-5H2,1H3,(H2,13,15,16)/b7-3+.
What are the key properties of [(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
[(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol has a molecular weight of 277.28 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol is sourced from PubChem (CID 11482796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).