1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

C22H29N6O6PS2 — CID 121404673

IUPAC1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
SMILESCC(C)(C)SSc1ccccc1CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C22H29N6O6PS2/c1-21(2,3)37-36-16-8-6-5-7-14(16)10-12-31-35(30)32-13-15-18(34-35)22(4,26-27-24)19(33-15)28-11-9-17(23)25-20(28)29/h5-9,11,15,18-19H,10,12-13H2,1-4H3,(H2,23,25,29)/t15-,18-,19-,22-,35?/m1/s1
InChIKeyILXCDUCHBAFEST-XHSSCIMRSA-N
MW568.62 g/mol
LogP5.11
Rot. Bonds8

About 1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (PubChem CID 121404673) has the molecular formula C22H29N6O6PS2 and a molecular weight of 568.62 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
PubChem CID121404673
Molecular FormulaC22H29N6O6PS2
Molecular Weight568.62 g/mol
Exact Mass568.13
IUPAC Name1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
SMILESCC(C)(C)SSc1ccccc1CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C22H29N6O6PS2/c1-21(2,3)37-36-16-8-6-5-7-14(16)10-12-31-35(30)32-13-15-18(34-35)22(4,26-27-24)19(33-15)28-11-9-17(23)25-20(28)29/h5-9,11,15,18-19H,10,12-13H2,1-4H3,(H2,23,25,29)/t15-,18-,19-,22-,35?/m1/s1
InChIKeyILXCDUCHBAFEST-XHSSCIMRSA-N
XLogP5.11
TPSA163.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The IUPAC name of 1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (CID 121404673) is 1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one.
What is the SMILES notation for 1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The canonical SMILES for 1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is CC(C)(C)SSc1ccccc1CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1.
What is the InChIKey of 1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The InChIKey is ILXCDUCHBAFEST-XHSSCIMRSA-N. The full InChI is InChI=1S/C22H29N6O6PS2/c1-21(2,3)37-36-16-8-6-5-7-14(16)10-12-31-35(30)32-13-15-18(34-35)22(4,26-27-24)19(33-15)28-11-9-17(23)25-20(28)29/h5-9,11,15,18-19H,10,12-13H2,1-4H3,(H2,23,25,29)/t15-,18-,19-,22-,35?/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one has a molecular weight of 568.62 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 121404673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).