methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C21H25ClFN4O5PS — CID 135159628

IUPACmethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESC=C(F)/C=C\C(=C(/C)Cl)[C@@H]1N=C(c2nccs2)N2C[C@@H](NP(=O)(OC)OC)CC2=C1C(=O)OC
InChIInChI=1S/C21H25ClFN4O5PS/c1-12(23)6-7-15(13(2)22)18-17(21(28)30-3)16-10-14(26-33(29,31-4)32-5)11-27(16)19(25-18)20-24-8-9-34-20/h6-9,14,18H,1,10-11H2,2-5H3,(H,26,29)/b7-6-,15-13-/t14-,18-/m0/s1
InChIKeySJUQSNVLYLCBIW-HAVKGLDJSA-N
MW530.95 g/mol
LogP4.32
Rot. Bonds9

About methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159628) has the molecular formula C21H25ClFN4O5PS and a molecular weight of 530.95 g/mol. Its IUPAC name is methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159628
Molecular FormulaC21H25ClFN4O5PS
Molecular Weight530.95 g/mol
Exact Mass530.10
IUPAC Namemethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESC=C(F)/C=C\C(=C(/C)Cl)[C@@H]1N=C(c2nccs2)N2C[C@@H](NP(=O)(OC)OC)CC2=C1C(=O)OC
InChIInChI=1S/C21H25ClFN4O5PS/c1-12(23)6-7-15(13(2)22)18-17(21(28)30-3)16-10-14(26-33(29,31-4)32-5)11-27(16)19(25-18)20-24-8-9-34-20/h6-9,14,18H,1,10-11H2,2-5H3,(H,26,29)/b7-6-,15-13-/t14-,18-/m0/s1
InChIKeySJUQSNVLYLCBIW-HAVKGLDJSA-N
XLogP4.32
TPSA102.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.95
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159628) is methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is C=C(F)/C=C\C(=C(/C)Cl)[C@@H]1N=C(c2nccs2)N2C[C@@H](NP(=O)(OC)OC)CC2=C1C(=O)OC.
What is the InChIKey of methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is SJUQSNVLYLCBIW-HAVKGLDJSA-N. The full InChI is InChI=1S/C21H25ClFN4O5PS/c1-12(23)6-7-15(13(2)22)18-17(21(28)30-3)16-10-14(26-33(29,31-4)32-5)11-27(16)19(25-18)20-24-8-9-34-20/h6-9,14,18H,1,10-11H2,2-5H3,(H,26,29)/b7-6-,15-13-/t14-,18-/m0/s1.
What are the key properties of methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 530.95 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-(dimethoxyphosphorylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).