1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione

C23H40IN3O8SSi2 — CID 10101251

IUPAC1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N
InChIInChI=1S/C23H40IN3O8SSi2/c1-21(2,3)37(7,8)32-12-16-23(15(25)13-36(30,31)35-23)17(34-38(9,10)22(4,5)6)19(33-16)27-11-14(24)18(28)26-20(27)29/h11,13,16-17,19H,12,25H2,1-10H3,(H,26,28,29)/t16-,17+,19-,23-/m1/s1
InChIKeyDTVPRIRUUNLBQH-PDPLOHQNSA-N
MW701.73 g/mol
LogP3.35
Rot. Bonds6

About 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione

1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 10101251) has the molecular formula C23H40IN3O8SSi2 and a molecular weight of 701.73 g/mol. Its IUPAC name is 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione
PubChem CID10101251
Molecular FormulaC23H40IN3O8SSi2
Molecular Weight701.73 g/mol
Exact Mass701.11
IUPAC Name1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N
InChIInChI=1S/C23H40IN3O8SSi2/c1-21(2,3)37(7,8)32-12-16-23(15(25)13-36(30,31)35-23)17(34-38(9,10)22(4,5)6)19(33-16)27-11-14(24)18(28)26-20(27)29/h11,13,16-17,19H,12,25H2,1-10H3,(H,26,28,29)/t16-,17+,19-,23-/m1/s1
InChIKeyDTVPRIRUUNLBQH-PDPLOHQNSA-N
XLogP3.35
TPSA151.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.73
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione (CID 10101251) is 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N.
What is the InChIKey of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is DTVPRIRUUNLBQH-PDPLOHQNSA-N. The full InChI is InChI=1S/C23H40IN3O8SSi2/c1-21(2,3)37(7,8)32-12-16-23(15(25)13-36(30,31)35-23)17(34-38(9,10)22(4,5)6)19(33-16)27-11-14(24)18(28)26-20(27)29/h11,13,16-17,19H,12,25H2,1-10H3,(H,26,28,29)/t16-,17+,19-,23-/m1/s1.
What are the key properties of 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione?
1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 701.73 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 10101251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).