(2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C12H17IN6O4 — CID 12042147

IUPAC(2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCNc1nc2c(N)nc(I)nc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C12H17IN6O4/c1-2-15-12-16-5-8(14)17-11(13)18-9(5)19(12)10-7(22)6(21)4(3-20)23-10/h4,6-7,10,20-22H,2-3H2,1H3,(H,15,16)(H2,14,17,18)/t4-,6+,7-,10-/m1/s1
InChIKeyHMLLRMNZCXDZRZ-GAWUUDPSSA-N
MW436.21 g/mol
LogP-0.94
Rot. Bonds4

About (2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 12042147) has the molecular formula C12H17IN6O4 and a molecular weight of 436.21 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID12042147
Molecular FormulaC12H17IN6O4
Molecular Weight436.21 g/mol
Exact Mass436.04
IUPAC Name(2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCNc1nc2c(N)nc(I)nc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C12H17IN6O4/c1-2-15-12-16-5-8(14)17-11(13)18-9(5)19(12)10-7(22)6(21)4(3-20)23-10/h4,6-7,10,20-22H,2-3H2,1H3,(H,15,16)(H2,14,17,18)/t4-,6+,7-,10-/m1/s1
InChIKeyHMLLRMNZCXDZRZ-GAWUUDPSSA-N
XLogP-0.94
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86592815
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 86592810
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
CID 135481452
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
(2R,3R,4S,5R)-2-[6-amino-8-[(2-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737953
2-[6-amino-8-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 4599830
(2R,3R,4S,5R)-2-[6-amino-8-[2-(1-methylpyrrol-2-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034954
(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 151710645

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 12042147) is (2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCNc1nc2c(N)nc(I)nc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HMLLRMNZCXDZRZ-GAWUUDPSSA-N. The full InChI is InChI=1S/C12H17IN6O4/c1-2-15-12-16-5-8(14)17-11(13)18-9(5)19(12)10-7(22)6(21)4(3-20)23-10/h4,6-7,10,20-22H,2-3H2,1H3,(H,15,16)(H2,14,17,18)/t4-,6+,7-,10-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 436.21 g/mol, XLogP of -0.94, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 12042147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).