2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate

C14H22N4O8P2S — CID 166708407

IUPAC2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate
SMILESCC1=C(CCOP(=O)(O)OP(=O)(O)O)S[C@@]2(C(C)O)Nc3nc(C)ncc3CN12
InChIInChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9?,14-/m0/s1
InChIKeyUQFVHIGKDHNMJT-RJSPSEDBSA-N
MW468.37 g/mol
LogP1.64
Rot. Bonds7

About 2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate

2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate (PubChem CID 166708407) has the molecular formula C14H22N4O8P2S and a molecular weight of 468.37 g/mol. Its IUPAC name is 2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate
PubChem CID166708407
Molecular FormulaC14H22N4O8P2S
Molecular Weight468.37 g/mol
Exact Mass468.06
IUPAC Name2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate
SMILESCC1=C(CCOP(=O)(O)OP(=O)(O)O)S[C@@]2(C(C)O)Nc3nc(C)ncc3CN12
InChIInChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9?,14-/m0/s1
InChIKeyUQFVHIGKDHNMJT-RJSPSEDBSA-N
XLogP1.64
TPSA174.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate?
The IUPAC name of 2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate (CID 166708407) is 2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate?
The canonical SMILES for 2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate is CC1=C(CCOP(=O)(O)OP(=O)(O)O)S[C@@]2(C(C)O)Nc3nc(C)ncc3CN12.
What is the InChIKey of 2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate?
The InChIKey is UQFVHIGKDHNMJT-RJSPSEDBSA-N. The full InChI is InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9?,14-/m0/s1.
What are the key properties of 2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate?
2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate has a molecular weight of 468.37 g/mol, XLogP of 1.64, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate is sourced from PubChem (CID 166708407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).