(3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol

C14H21BrN5O3P — CID 158727098

IUPAC(3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
SMILESC=P(C)(C)CC[C@H]1OC(n2c(Br)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21BrN5O3P/c1-24(2,3)5-4-7-9(21)10(22)13(23-7)20-12-8(19-14(20)15)11(16)17-6-18-12/h6-7,9-10,13,21-22H,1,4-5H2,2-3H3,(H2,16,17,18)/t7-,9-,10-,13?/m1/s1
InChIKeyIUIDZPSBTSTKIR-RJNFYWFKSA-N
MW418.23 g/mol
LogP0.89
Rot. Bonds4

About (3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol

(3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol (PubChem CID 158727098) has the molecular formula C14H21BrN5O3P and a molecular weight of 418.23 g/mol. Its IUPAC name is (3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
PubChem CID158727098
Molecular FormulaC14H21BrN5O3P
Molecular Weight418.23 g/mol
Exact Mass417.06
IUPAC Name(3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
SMILESC=P(C)(C)CC[C@H]1OC(n2c(Br)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21BrN5O3P/c1-24(2,3)5-4-7-9(21)10(22)13(23-7)20-12-8(19-14(20)15)11(16)17-6-18-12/h6-7,9-10,13,21-22H,1,4-5H2,2-3H3,(H2,16,17,18)/t7-,9-,10-,13?/m1/s1
InChIKeyIUIDZPSBTSTKIR-RJNFYWFKSA-N
XLogP0.89
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 158875902
(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57131100
[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171905851
[(3aR,4R,6R,6aS)-4-(6-amino-8-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 92533999
(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 57272137
[(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride
CID 25231313
(2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[[2-(methylamino)ethylamino]methyl]oxolane-3,4-diol
CID 25233766
(2R,3R,4S,5R)-2-(7-amino-2-bromoimidazo[4,5-b]pyridin-3-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-amino-2-butylimidazo[4,5-b]pyridin-3-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-amino-2-chloroimidazo[4,5-b]pyridin-3-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-amino-2-fluoroimidazo[4,5-b]pyridin-3-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-amino-2-propylimidazo[4,5-b]pyridin-3-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 161462980
[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol (CID 158727098) is (3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol is C=P(C)(C)CC[C@H]1OC(n2c(Br)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The InChIKey is IUIDZPSBTSTKIR-RJNFYWFKSA-N. The full InChI is InChI=1S/C14H21BrN5O3P/c1-24(2,3)5-4-7-9(21)10(22)13(23-7)20-12-8(19-14(20)15)11(16)17-6-18-12/h6-7,9-10,13,21-22H,1,4-5H2,2-3H3,(H2,16,17,18)/t7-,9-,10-,13?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
(3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol has a molecular weight of 418.23 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol is sourced from PubChem (CID 158727098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).