[(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate

C19H26N5O7P — CID 90348032

IUPAC[(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate
SMILESC[C@H](OP(=O)(O)OCCC#N)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12
InChIInChI=1S/C19H26N5O7P/c1-11(30-32(25,26)27-9-5-7-20)13-14-19(4,31-18(2,3)29-14)17(28-13)24-8-6-12-15(21)22-10-23-16(12)24/h6,8,10-11,13-14,17H,5,9H2,1-4H3,(H,25,26)(H2,21,22,23)/t11-,13+,14+,17+,19+/m0/s1
InChIKeyYJWRJVKGTQBYTF-DHVRITEXSA-N
MW467.42 g/mol
LogP2.26
Rot. Bonds7

About [(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate

[(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate (PubChem CID 90348032) has the molecular formula C19H26N5O7P and a molecular weight of 467.42 g/mol. Its IUPAC name is [(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate.

Molecular Properties

Compound Name[(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate
PubChem CID90348032
Molecular FormulaC19H26N5O7P
Molecular Weight467.42 g/mol
Exact Mass467.16
IUPAC Name[(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate
SMILESC[C@H](OP(=O)(O)OCCC#N)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12
InChIInChI=1S/C19H26N5O7P/c1-11(30-32(25,26)27-9-5-7-20)13-14-19(4,31-18(2,3)29-14)17(28-13)24-8-6-12-15(21)22-10-23-16(12)24/h6,8,10-11,13-14,17H,5,9H2,1-4H3,(H,25,26)(H2,21,22,23)/t11-,13+,14+,17+,19+/m0/s1
InChIKeyYJWRJVKGTQBYTF-DHVRITEXSA-N
XLogP2.26
TPSA163.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate?
The IUPAC name of [(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate (CID 90348032) is [(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate.
What is the SMILES notation for [(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate?
The canonical SMILES for [(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate is C[C@H](OP(=O)(O)OCCC#N)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.
What is the InChIKey of [(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate?
The InChIKey is YJWRJVKGTQBYTF-DHVRITEXSA-N. The full InChI is InChI=1S/C19H26N5O7P/c1-11(30-32(25,26)27-9-5-7-20)13-14-19(4,31-18(2,3)29-14)17(28-13)24-8-6-12-15(21)22-10-23-16(12)24/h6,8,10-11,13-14,17H,5,9H2,1-4H3,(H,25,26)(H2,21,22,23)/t11-,13+,14+,17+,19+/m0/s1.
What are the key properties of [(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate?
[(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate has a molecular weight of 467.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate is sourced from PubChem (CID 90348032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).