2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide

C19H21IN6O5 — CID 151466830

IUPAC2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide
SMILESCNC(=O)C(O)[C@H]1O[C@@](Cc2ccccc2)(n2cnc3c(NI)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H21IN6O5/c1-21-18(30)13(28)14-12(27)15(29)19(31-14,7-10-5-3-2-4-6-10)26-9-24-11-16(25-20)22-8-23-17(11)26/h2-6,8-9,12-15,27-29H,7H2,1H3,(H,21,30)(H,22,23,25)/t12-,13?,14+,15-,19-/m1/s1
InChIKeyPJQCQXUPXXTEAO-NBLWIYHLSA-N
MW540.32 g/mol
LogP-0.29
Rot. Bonds6

About 2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide

2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide (PubChem CID 151466830) has the molecular formula C19H21IN6O5 and a molecular weight of 540.32 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide
PubChem CID151466830
Molecular FormulaC19H21IN6O5
Molecular Weight540.32 g/mol
Exact Mass540.06
IUPAC Name2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide
SMILESCNC(=O)C(O)[C@H]1O[C@@](Cc2ccccc2)(n2cnc3c(NI)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H21IN6O5/c1-21-18(30)13(28)14-12(27)15(29)19(31-14,7-10-5-3-2-4-6-10)26-9-24-11-16(25-20)22-8-23-17(11)26/h2-6,8-9,12-15,27-29H,7H2,1H3,(H,21,30)(H,22,23,25)/t12-,13?,14+,15-,19-/m1/s1
InChIKeyPJQCQXUPXXTEAO-NBLWIYHLSA-N
XLogP-0.29
TPSA154.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide?
The IUPAC name of 2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide (CID 151466830) is 2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide?
The canonical SMILES for 2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide is CNC(=O)C(O)[C@H]1O[C@@](Cc2ccccc2)(n2cnc3c(NI)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide?
The InChIKey is PJQCQXUPXXTEAO-NBLWIYHLSA-N. The full InChI is InChI=1S/C19H21IN6O5/c1-21-18(30)13(28)14-12(27)15(29)19(31-14,7-10-5-3-2-4-6-10)26-9-24-11-16(25-20)22-8-23-17(11)26/h2-6,8-9,12-15,27-29H,7H2,1H3,(H,21,30)(H,22,23,25)/t12-,13?,14+,15-,19-/m1/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide?
2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide has a molecular weight of 540.32 g/mol, XLogP of -0.29, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide is sourced from PubChem (CID 151466830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).