(2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol

C10H11IN8O3 — CID 57038042

IUPAC(2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol
SMILES[N-]=[N+]=N[C@]1(CI)O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C10H11IN8O3/c11-1-10(17-18-13)6(21)5(20)9(22-10)19-3-16-4-7(12)14-2-15-8(4)19/h2-3,5-6,9,20-21H,1H2,(H2,12,14,15)/t5?,6?,9-,10-/m1/s1
InChIKeySATWANAKCVYMJJ-KAFUYXJBSA-N
MW418.16 g/mol
LogP0.10
Rot. Bonds3

About (2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol

(2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol (PubChem CID 57038042) has the molecular formula C10H11IN8O3 and a molecular weight of 418.16 g/mol. Its IUPAC name is (2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol
PubChem CID57038042
Molecular FormulaC10H11IN8O3
Molecular Weight418.16 g/mol
Exact Mass418.00
IUPAC Name(2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol
SMILES[N-]=[N+]=N[C@]1(CI)O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C10H11IN8O3/c11-1-10(17-18-13)6(21)5(20)9(22-10)19-3-16-4-7(12)14-2-15-8(4)19/h2-3,5-6,9,20-21H,1H2,(H2,12,14,15)/t5?,6?,9-,10-/m1/s1
InChIKeySATWANAKCVYMJJ-KAFUYXJBSA-N
XLogP0.10
TPSA168.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.16
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 121485697
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol
CID 91062063
(2R,3S,4R,5R)-2-azido-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 23519643
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136649956
ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 23635149
(2R,3S,4S,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-ol
CID 6482482
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
benzyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 23635147
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
CID 71209801
(3R,4R,6R)-6-(6-aminopurin-9-yl)-5-oxaspiro[3.4]octane-3,7,8-triol
CID 174023989
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol?
The IUPAC name of (2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol (CID 57038042) is (2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol is [N-]=[N+]=N[C@]1(CI)O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of (2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol?
The InChIKey is SATWANAKCVYMJJ-KAFUYXJBSA-N. The full InChI is InChI=1S/C10H11IN8O3/c11-1-10(17-18-13)6(21)5(20)9(22-10)19-3-16-4-7(12)14-2-15-8(4)19/h2-3,5-6,9,20-21H,1H2,(H2,12,14,15)/t5?,6?,9-,10-/m1/s1.
What are the key properties of (2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol?
(2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol has a molecular weight of 418.16 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol is sourced from PubChem (CID 57038042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).