(2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C10H11BrIN5O4 — CID 86592810

IUPAC(2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(I)nc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H11BrIN5O4/c11-9-14-3-6(13)15-10(12)16-7(3)17(9)8-5(20)4(19)2(1-18)21-8/h2,4-5,8,18-20H,1H2,(H2,13,15,16)/t2-,4-,5-,8-/m1/s1
InChIKeyPBVHGOBCUSQRMQ-UMMCILCDSA-N
MW472.04 g/mol
LogP-0.61
Rot. Bonds2

About (2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 86592810) has the molecular formula C10H11BrIN5O4 and a molecular weight of 472.04 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID86592810
Molecular FormulaC10H11BrIN5O4
Molecular Weight472.04 g/mol
Exact Mass470.90
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(I)nc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H11BrIN5O4/c11-9-14-3-6(13)15-10(12)16-7(3)17(9)8-5(20)4(19)2(1-18)21-8/h2,4-5,8,18-20H,1H2,(H2,13,15,16)/t2-,4-,5-,8-/m1/s1
InChIKeyPBVHGOBCUSQRMQ-UMMCILCDSA-N
XLogP-0.61
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.04
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 12042147
(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-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86592815
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57131100
8-bromo-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136847037
5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 123290665
[(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
(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-2-(3,5-difluorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 158888918
(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 57272137
(3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 158727098

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 86592810) is (2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(I)nc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PBVHGOBCUSQRMQ-UMMCILCDSA-N. The full InChI is InChI=1S/C10H11BrIN5O4/c11-9-14-3-6(13)15-10(12)16-7(3)17(9)8-5(20)4(19)2(1-18)21-8/h2,4-5,8,18-20H,1H2,(H2,13,15,16)/t2-,4-,5-,8-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 472.04 g/mol, XLogP of -0.61, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 86592810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).