(2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol

C13H20N6O4 — CID 69356785

IUPAC(2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
SMILESNCCCOC1C(O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
InChIInChI=1S/C13H20N6O4/c14-2-1-3-22-10-7(4-20)23-13(9(10)21)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9?,10?,13-/m1/s1
InChIKeyXYUFTPQJQHSSND-QQNFCMCUSA-N
MW324.34 g/mol
LogP-1.61
Rot. Bonds6

About (2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol

(2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 69356785) has the molecular formula C13H20N6O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
PubChem CID69356785
Molecular FormulaC13H20N6O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name(2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
SMILESNCCCOC1C(O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
InChIInChI=1S/C13H20N6O4/c14-2-1-3-22-10-7(4-20)23-13(9(10)21)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9?,10?,13-/m1/s1
InChIKeyXYUFTPQJQHSSND-QQNFCMCUSA-N
XLogP-1.61
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 87800869
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(3-azidopropoxy)-2-(hydroxymethyl)oxolan-3-ol
CID 24766383
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol (CID 69356785) is (2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol is NCCCOC1C(O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.
What is the InChIKey of (2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is XYUFTPQJQHSSND-QQNFCMCUSA-N. The full InChI is InChI=1S/C13H20N6O4/c14-2-1-3-22-10-7(4-20)23-13(9(10)21)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9?,10?,13-/m1/s1.
What are the key properties of (2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol?
(2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 324.34 g/mol, XLogP of -1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 69356785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).