[(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol

C16H23N5O3 — CID 66561486

IUPAC[(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
SMILESCCCCCOc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO
InChIInChI=1S/C16H23N5O3/c1-2-3-4-5-24-14-12-13(19-15(17)20-14)21(10-18-12)7-11-6-16(11,8-22)9-23/h7,10,22-23H,2-6,8-9H2,1H3,(H2,17,19,20)/b11-7-
InChIKeyVEMLBVUAIQSGMF-XFFZJAGNSA-N
MW333.39 g/mol
LogP1.19
Rot. Bonds8

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

[(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol (PubChem CID 66561486) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is [(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol.

Molecular Properties

Compound Name[(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
PubChem CID66561486
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name[(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
SMILESCCCCCOc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO
InChIInChI=1S/C16H23N5O3/c1-2-3-4-5-24-14-12-13(19-15(17)20-14)21(10-18-12)7-11-6-16(11,8-22)9-23/h7,10,22-23H,2-6,8-9H2,1H3,(H2,17,19,20)/b11-7-
InChIKeyVEMLBVUAIQSGMF-XFFZJAGNSA-N
XLogP1.19
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
The IUPAC name of [(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol (CID 66561486) is [(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol.
What is the SMILES notation for [(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
The canonical SMILES for [(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol is CCCCCOc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO.
What is the InChIKey of [(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
The InChIKey is VEMLBVUAIQSGMF-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-2-3-4-5-24-14-12-13(19-15(17)20-14)21(10-18-12)7-11-6-16(11,8-22)9-23/h7,10,22-23H,2-6,8-9H2,1H3,(H2,17,19,20)/b11-7-.
What are the key properties of [(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol?
[(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol has a molecular weight of 333.39 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol is sourced from PubChem (CID 66561486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).