CID 163456066

C12H18IN5O6P- — CID 163456066

IUPAC—
SMILESCC1(O)C(O)[C@@](C)(OCP(=O)(O)O)[I-][C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H18IN5O6P/c1-11(20)9(19)12(2,24-5-25(21,22)23)13-10(11)18-4-17-6-7(14)15-3-16-8(6)18/h3-4,9-10,19-20H,5H2,1-2H3,(H2,14,15,16)(H2,21,22,23)/q-1/t9?,10-,11?,12+/m0/s1
InChIKeyGOCOBRGMDGENTL-POSLAHMBSA-N
MW486.18 g/mol
LogP-4.01
Rot. Bonds4

About CID 163456066

CID 163456066 (PubChem CID 163456066) has the molecular formula C12H18IN5O6P- and a molecular weight of 486.18 g/mol.

Molecular Properties

Compound NameCID 163456066
PubChem CID163456066
Molecular FormulaC12H18IN5O6P-
Molecular Weight486.18 g/mol
Exact Mass486.00
IUPAC Name—
SMILESCC1(O)C(O)[C@@](C)(OCP(=O)(O)O)[I-][C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H18IN5O6P/c1-11(20)9(19)12(2,24-5-25(21,22)23)13-10(11)18-4-17-6-7(14)15-3-16-8(6)18/h3-4,9-10,19-20H,5H2,1-2H3,(H2,14,15,16)(H2,21,22,23)/q-1/t9?,10-,11?,12+/m0/s1
InChIKeyGOCOBRGMDGENTL-POSLAHMBSA-N
XLogP-4.01
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.18
LogP ≤ 5-4.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657046
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 11168324
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 172642510
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
CID 50900871
[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid
CID 59796139
CID 158496249
CID 158496249
(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol
CID 59157757
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate
CID 21124738

Frequently Asked Questions

What is the IUPAC name of CID 163456066?
The IUPAC name of CID 163456066 (CID 163456066) is not available.
What is the SMILES notation for CID 163456066?
The canonical SMILES for CID 163456066 is CC1(O)C(O)[C@@](C)(OCP(=O)(O)O)[I-][C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of CID 163456066?
The InChIKey is GOCOBRGMDGENTL-POSLAHMBSA-N. The full InChI is InChI=1S/C12H18IN5O6P/c1-11(20)9(19)12(2,24-5-25(21,22)23)13-10(11)18-4-17-6-7(14)15-3-16-8(6)18/h3-4,9-10,19-20H,5H2,1-2H3,(H2,14,15,16)(H2,21,22,23)/q-1/t9?,10-,11?,12+/m0/s1.
What are the key properties of CID 163456066?
CID 163456066 has a molecular weight of 486.18 g/mol, XLogP of -4.01, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163456066 is sourced from PubChem (CID 163456066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).