7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine

C22H33N3O5 — CID 142528226

IUPAC7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine
SMILESC/C=C\C(C)OCOC(C)O[C@H]([C@@H]1OC(C)(C)OC1(C)C)n1ccc2cncnc21
InChIInChI=1S/C22H33N3O5/c1-8-9-15(2)26-14-27-16(3)28-20(18-21(4,5)30-22(6,7)29-18)25-11-10-17-12-23-13-24-19(17)25/h8-13,15-16,18,20H,14H2,1-7H3/b9-8-/t15?,16?,18-,20+/m0/s1
InChIKeyCHXVBTRIVVDULV-KTNDRZPFSA-N
MW419.52 g/mol
LogP4.18
Rot. Bonds9

About 7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine

7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 142528226) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is 7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine
PubChem CID142528226
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine
SMILESC/C=C\C(C)OCOC(C)O[C@H]([C@@H]1OC(C)(C)OC1(C)C)n1ccc2cncnc21
InChIInChI=1S/C22H33N3O5/c1-8-9-15(2)26-14-27-16(3)28-20(18-21(4,5)30-22(6,7)29-18)25-11-10-17-12-23-13-24-19(17)25/h8-13,15-16,18,20H,14H2,1-7H3/b9-8-/t15?,16?,18-,20+/m0/s1
InChIKeyCHXVBTRIVVDULV-KTNDRZPFSA-N
XLogP4.18
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine (CID 142528226) is 7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine is C/C=C\C(C)OCOC(C)O[C@H]([C@@H]1OC(C)(C)OC1(C)C)n1ccc2cncnc21.
What is the InChIKey of 7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is CHXVBTRIVVDULV-KTNDRZPFSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-8-9-15(2)26-14-27-16(3)28-20(18-21(4,5)30-22(6,7)29-18)25-11-10-17-12-23-13-24-19(17)25/h8-13,15-16,18,20H,14H2,1-7H3/b9-8-/t15?,16?,18-,20+/m0/s1.
What are the key properties of 7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?
7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 419.52 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(R)-1-[[(Z)-pent-3-en-2-yl]oxymethoxy]ethoxy-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 142528226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).