(2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C11H15IN4O4 — CID 146884383

IUPAC(2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1=NC=NC2C1C(I)=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H15IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5-8,10-11,17-19H,2H2,(H2,13,14,15)/t5-,6?,7-,8-,10?,11-/m1/s1
InChIKeySUWJZQBUQPZIJG-FPCFDWIBSA-N
MW394.17 g/mol
LogP-1.64
Rot. Bonds2

About (2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 146884383) has the molecular formula C11H15IN4O4 and a molecular weight of 394.17 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID146884383
Molecular FormulaC11H15IN4O4
Molecular Weight394.17 g/mol
Exact Mass394.01
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1=NC=NC2C1C(I)=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H15IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5-8,10-11,17-19H,2H2,(H2,13,14,15)/t5-,6?,7-,8-,10?,11-/m1/s1
InChIKeySUWJZQBUQPZIJG-FPCFDWIBSA-N
XLogP-1.64
TPSA123.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.17
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11254204
(2R,3R,5S)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094042
(2R,3R,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094040
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
(2S,3S,4S,5R)-2-(2-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 45093396
(2R,3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)(313C)oxolane-3,4-diol
CID 11401650
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione;hydrate
CID 167994108
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
2-(6-amino-3-methyl-4H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 77151545
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
5-amino-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7457383
5-amino-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 125183085

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 146884383) is (2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is NC1=NC=NC2C1C(I)=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is SUWJZQBUQPZIJG-FPCFDWIBSA-N. The full InChI is InChI=1S/C11H15IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5-8,10-11,17-19H,2H2,(H2,13,14,15)/t5-,6?,7-,8-,10?,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 394.17 g/mol, XLogP of -1.64, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-5-iodo-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 146884383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).