(6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene

C18H24N5O2P3S2 — CID 139045287

IUPAC(6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene
SMILESc1ccc(SP2(Sc3ccccc3)=N[P@]3(=N[P@@]4(=N2)NCCCO4)NCCCO3)cc1
InChIInChI=1S/C18H24N5O2P3S2/c1-3-9-17(10-4-1)29-28(30-18-11-5-2-6-12-18)22-26(19-13-7-15-24-26)21-27(23-28)20-14-8-16-25-27/h1-6,9-12,19-20H,7-8,13-16H2/t26-,27-/m1/s1
InChIKeyHTYQSBUXIWGHAP-KAYWLYCHSA-N
MW499.48 g/mol
LogP7.44
Rot. Bonds4

About (6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene

(6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene (PubChem CID 139045287) has the molecular formula C18H24N5O2P3S2 and a molecular weight of 499.48 g/mol. Its IUPAC name is (6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene.

Molecular Properties

Compound Name(6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene
PubChem CID139045287
Molecular FormulaC18H24N5O2P3S2
Molecular Weight499.48 g/mol
Exact Mass499.06
IUPAC Name(6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene
SMILESc1ccc(SP2(Sc3ccccc3)=N[P@]3(=N[P@@]4(=N2)NCCCO4)NCCCO3)cc1
InChIInChI=1S/C18H24N5O2P3S2/c1-3-9-17(10-4-1)29-28(30-18-11-5-2-6-12-18)22-26(19-13-7-15-24-26)21-27(23-28)20-14-8-16-25-27/h1-6,9-12,19-20H,7-8,13-16H2/t26-,27-/m1/s1
InChIKeyHTYQSBUXIWGHAP-KAYWLYCHSA-N
XLogP7.44
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene with MolForge

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Related Compounds

15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene
CID 102578777
4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene
CID 102578774
(6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene
CID 139045278
morpholine;(phenyldisulfanyl)benzene
CID 87064423
3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol
CID 139045292
1,3,2-dioxaborinan-2-yloxy(triphenyl)silane
CID 102520367
6-phenyl-1,5,7,11-tetraoxa-6λ5-phosphaspiro[5.5]undecane
CID 23417083
3-benzyl-1,4-oxazepan-2-ol
CID 173091475
phenylsulfanylbenzene;thiane
CID 67766829
2-oxo-N,3-diphenyl-1,3,2λ5-oxazaphosphinan-2-amine
CID 71365624
(3R)-3-(4-fluorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 774602
2-phenoxy-2-sulfanylidene-1,3,2lambda5-dioxaphosphinane
CID 13308395

Frequently Asked Questions

What is the IUPAC name of (6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene?
The IUPAC name of (6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene (CID 139045287) is (6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene.
What is the SMILES notation for (6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene?
The canonical SMILES for (6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene is c1ccc(SP2(Sc3ccccc3)=N[P@]3(=N[P@@]4(=N2)NCCCO4)NCCCO3)cc1.
What is the InChIKey of (6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene?
The InChIKey is HTYQSBUXIWGHAP-KAYWLYCHSA-N. The full InChI is InChI=1S/C18H24N5O2P3S2/c1-3-9-17(10-4-1)29-28(30-18-11-5-2-6-12-18)22-26(19-13-7-15-24-26)21-27(23-28)20-14-8-16-25-27/h1-6,9-12,19-20H,7-8,13-16H2/t26-,27-/m1/s1.
What are the key properties of (6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene?
(6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene has a molecular weight of 499.48 g/mol, XLogP of 7.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene is sourced from PubChem (CID 139045287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).