5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde

C16H17N5O5 — CID 155883056

IUPAC5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(CNc2ncnc3c2ncn3[C@H]2C[C@@H](O)[C@@H](CO)O2)o1
InChIInChI=1S/C16H17N5O5/c22-5-10-2-1-9(25-10)4-17-15-14-16(19-7-18-15)21(8-20-14)13-3-11(24)12(6-23)26-13/h1-2,5,7-8,11-13,23-24H,3-4,6H2,(H,17,18,19)/t11-,12-,13-/m1/s1
InChIKeyGAGHSDSOHRFXTN-JHJVBQTASA-N
MW359.34 g/mol
LogP0.48
Rot. Bonds6

About 5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde

5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde (PubChem CID 155883056) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde
PubChem CID155883056
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(CNc2ncnc3c2ncn3[C@H]2C[C@@H](O)[C@@H](CO)O2)o1
InChIInChI=1S/C16H17N5O5/c22-5-10-2-1-9(25-10)4-17-15-14-16(19-7-18-15)21(8-20-14)13-3-11(24)12(6-23)26-13/h1-2,5,7-8,11-13,23-24H,3-4,6H2,(H,17,18,19)/t11-,12-,13-/m1/s1
InChIKeyGAGHSDSOHRFXTN-JHJVBQTASA-N
XLogP0.48
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde (CID 155883056) is 5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde is O=Cc1ccc(CNc2ncnc3c2ncn3[C@H]2C[C@@H](O)[C@@H](CO)O2)o1.
What is the InChIKey of 5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde?
The InChIKey is GAGHSDSOHRFXTN-JHJVBQTASA-N. The full InChI is InChI=1S/C16H17N5O5/c22-5-10-2-1-9(25-10)4-17-15-14-16(19-7-18-15)21(8-20-14)13-3-11(24)12(6-23)26-13/h1-2,5,7-8,11-13,23-24H,3-4,6H2,(H,17,18,19)/t11-,12-,13-/m1/s1.
What are the key properties of 5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde?
5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde has a molecular weight of 359.34 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]furan-2-carbaldehyde is sourced from PubChem (CID 155883056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).