CID 59738174

C12H18BN6O3 — CID 59738174

IUPAC—
SMILESNCC[B]CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C12H18BN6O3/c14-2-1-13-3-6-8(20)9(21)12(22-6)19-5-18-7-10(15)16-4-17-11(7)19/h4-6,8-9,12,20-21H,1-3,14H2,(H2,15,16,17)
InChIKeyPCSOQSQWAIOJEJ-UHFFFAOYSA-N
MW305.13 g/mol
LogP-1.47
Rot. Bonds5

About CID 59738174

CID 59738174 (PubChem CID 59738174) has the molecular formula C12H18BN6O3 and a molecular weight of 305.13 g/mol.

Molecular Properties

Compound NameCID 59738174
PubChem CID59738174
Molecular FormulaC12H18BN6O3
Molecular Weight305.13 g/mol
Exact Mass305.15
IUPAC Name—
SMILESNCC[B]CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C12H18BN6O3/c14-2-1-13-3-6-8(20)9(21)12(22-6)19-5-18-7-10(15)16-4-17-11(7)19/h4-6,8-9,12,20-21H,1-3,14H2,(H2,15,16,17)
InChIKeyPCSOQSQWAIOJEJ-UHFFFAOYSA-N
XLogP-1.47
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(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,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553

Frequently Asked Questions

What is the IUPAC name of CID 59738174?
The IUPAC name of CID 59738174 (CID 59738174) is not available.
What is the SMILES notation for CID 59738174?
The canonical SMILES for CID 59738174 is NCC[B]CC1OC(n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of CID 59738174?
The InChIKey is PCSOQSQWAIOJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN6O3/c14-2-1-13-3-6-8(20)9(21)12(22-6)19-5-18-7-10(15)16-4-17-11(7)19/h4-6,8-9,12,20-21H,1-3,14H2,(H2,15,16,17).
What are the key properties of CID 59738174?
CID 59738174 has a molecular weight of 305.13 g/mol, XLogP of -1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59738174 is sourced from PubChem (CID 59738174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).