propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H34N3O8P — CID 177364870

IUPACpropan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](c2ccnc3[nH]ccc23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1
InChIInChI=1S/C27H34N3O8P/c1-16(2)34-26(31)17(3)30-39(32,38-18-9-7-6-8-10-18)33-15-21-23-24(37-27(4,5)36-23)22(35-21)19-11-13-28-25-20(19)12-14-29-25/h6-14,16-17,21-24H,15H2,1-5H3,(H,28,29)(H,30,32)/t17-,21-,22+,23-,24+,39-/m1/s1
InChIKeyKMTCOMLTPKEUNI-BQVTXFLUSA-N
MW559.56 g/mol
LogP4.66
Rot. Bonds10

About propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 177364870) has the molecular formula C27H34N3O8P and a molecular weight of 559.56 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID177364870
Molecular FormulaC27H34N3O8P
Molecular Weight559.56 g/mol
Exact Mass559.21
IUPAC Namepropan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](c2ccnc3[nH]ccc23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1
InChIInChI=1S/C27H34N3O8P/c1-16(2)34-26(31)17(3)30-39(32,38-18-9-7-6-8-10-18)33-15-21-23-24(37-27(4,5)36-23)22(35-21)19-11-13-28-25-20(19)12-14-29-25/h6-14,16-17,21-24H,15H2,1-5H3,(H,28,29)(H,30,32)/t17-,21-,22+,23-,24+,39-/m1/s1
InChIKeyKMTCOMLTPKEUNI-BQVTXFLUSA-N
XLogP4.66
TPSA130.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

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CID 123786986
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CID 144683657
propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 174159462
propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 177364870) is propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](c2ccnc3[nH]ccc23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is KMTCOMLTPKEUNI-BQVTXFLUSA-N. The full InChI is InChI=1S/C27H34N3O8P/c1-16(2)34-26(31)17(3)30-39(32,38-18-9-7-6-8-10-18)33-15-21-23-24(37-27(4,5)36-23)22(35-21)19-11-13-28-25-20(19)12-14-29-25/h6-14,16-17,21-24H,15H2,1-5H3,(H,28,29)(H,30,32)/t17-,21-,22+,23-,24+,39-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 559.56 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 177364870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).