(5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

C21H24IN5O3 — CID 88938327

IUPAC(5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CCC([C@H](C)CN3CN=C(N)c4[nH]c([125I])nc43)C[C@@H]1O2
InChIInChI=1S/C21H24IN5O3/c1-10(8-27-9-24-18(23)17-19(27)26-21(22)25-17)12-3-4-13-6-14-16(30-15(13)7-12)5-11(2)29-20(14)28/h5-6,10,12,15H,3-4,7-9H2,1-2H3,(H2,23,24)(H,25,26)/t10-,12?,15+/m1/s1/i22-2
InChIKeyNAEYIUKWYUQOOK-MTQZSKRTSA-N
MW519.36 g/mol
LogP3.04
Rot. Bonds3

About (5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

(5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 88938327) has the molecular formula C21H24IN5O3 and a molecular weight of 519.36 g/mol. Its IUPAC name is (5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID88938327
Molecular FormulaC21H24IN5O3
Molecular Weight519.36 g/mol
Exact Mass519.09
IUPAC Name(5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CCC([C@H](C)CN3CN=C(N)c4[nH]c([125I])nc43)C[C@@H]1O2
InChIInChI=1S/C21H24IN5O3/c1-10(8-27-9-24-18(23)17-19(27)26-21(22)25-17)12-3-4-13-6-14-16(30-15(13)7-12)5-11(2)29-20(14)28/h5-6,10,12,15H,3-4,7-9H2,1-2H3,(H2,23,24)(H,25,26)/t10-,12?,15+/m1/s1/i22-2
InChIKeyNAEYIUKWYUQOOK-MTQZSKRTSA-N
XLogP3.04
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of (5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 88938327) is (5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.
What is the SMILES notation for (5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for (5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is Cc1cc2c(c(=O)o1)C=C1CCC([C@H](C)CN3CN=C(N)c4[nH]c([125I])nc43)C[C@@H]1O2.
What is the InChIKey of (5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is NAEYIUKWYUQOOK-MTQZSKRTSA-N. The full InChI is InChI=1S/C21H24IN5O3/c1-10(8-27-9-24-18(23)17-19(27)26-21(22)25-17)12-3-4-13-6-14-16(30-15(13)7-12)5-11(2)29-20(14)28/h5-6,10,12,15H,3-4,7-9H2,1-2H3,(H2,23,24)(H,25,26)/t10-,12?,15+/m1/s1/i22-2.
What are the key properties of (5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 519.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-7-[(2S)-1-(6-amino-8-(125I)iodo-2,7-dihydropurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 88938327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).