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

C14H21IN6O4 — CID 86592815

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCNc1nc2c(N)nc(I)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H21IN6O4/c1-2-3-4-17-14-18-7-10(16)19-13(15)20-11(7)21(14)12-9(24)8(23)6(5-22)25-12/h6,8-9,12,22-24H,2-5H2,1H3,(H,17,18)(H2,16,19,20)/t6-,8-,9-,12-/m1/s1
InChIKeyJTOGPIFGQVUIEV-WOUKDFQISA-N
MW464.26 g/mol
LogP-0.16
Rot. Bonds6

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

(2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 86592815) has the molecular formula C14H21IN6O4 and a molecular weight of 464.26 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID86592815
Molecular FormulaC14H21IN6O4
Molecular Weight464.26 g/mol
Exact Mass464.07
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCNc1nc2c(N)nc(I)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H21IN6O4/c1-2-3-4-17-14-18-7-10(16)19-13(15)20-11(7)21(14)12-9(24)8(23)6(5-22)25-12/h6,8-9,12,22-24H,2-5H2,1H3,(H,17,18)(H2,16,19,20)/t6-,8-,9-,12-/m1/s1
InChIKeyJTOGPIFGQVUIEV-WOUKDFQISA-N
XLogP-0.16
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(2R,3R,4S,5R)-2-(6-amino-8-bromo-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 86592810
(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-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
CID 135481452
(2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70388377
(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
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877189
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
8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135505941

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 86592815) is (2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCCCNc1nc2c(N)nc(I)nc2n1[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-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is JTOGPIFGQVUIEV-WOUKDFQISA-N. The full InChI is InChI=1S/C14H21IN6O4/c1-2-3-4-17-14-18-7-10(16)19-13(15)20-11(7)21(14)12-9(24)8(23)6(5-22)25-12/h6,8-9,12,22-24H,2-5H2,1H3,(H,17,18)(H2,16,19,20)/t6-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 464.26 g/mol, XLogP of -0.16, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 86592815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).